CAS_NO,Source,Activity,Steroid,WDI,Canonical_Smiles,REFERENCE
2475-33-4,VITIC,0,-1,,O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
820-75-7,CCRIS,1,-1,,NNC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
2435-76-9,CCRIS,1,-1,,O=C1NC(=O)\C(=N/#N)\C=N1,"HIRAMOTO,K, KATO,T AND KIKUGAWA,K, MECHANISMS OF THE DNA BREAKINGACTIVITY OF MUTAGENIC 5-DIAZOURACIL, MUTAT. RES. 306(2):153-163, 1994"
817-99-2,CCRIS,1,-1,,NC(=O)CNC(=O)\C=N\#N,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
116539-70-9,CCRIS,1,-1,,CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987"
115-02-6,CCRIS,1,-1,,NC(COC(=O)\C=N/#N)C(=O)O,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
122341-55-3,CCRIS,1,-1,,CCN(CC(O)C1=CC(=O)\C(=N\#N)\C=C1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A DIRECT MUTAGEN,DIAZO-N-NITROSOETILEFRIN BY INTERACTION OF ETILEFRIN WITH NITRITE, CHEM. PHARM.BULL. 37(6):1600-1603, 1989"
105149-00-6,CCRIS,0,-1,,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC12C)C(=O)C,"TANIFUJI,H, HISADA,S, MORIHIRA,M, EGUCHI,K, KUWAYAMA,N, HORIUCHI,T,SUZUKI,MR, SUZUKI,O, KAMOGAWA,S AND TERASOMA,M, MUTAGENICITY STUDIES OF A POTENTANTIANDROGEN, OSATERONE ACETATE (TZP-4238), ON BACTERIA, CULTURED MAMMALIANCELLS AND MOUSE BONE MARROW, OYO YAKURI 47(3):297-302, 1994"
108-78-1,VITIC,0,-1,"MELAMINE",Nc1nc(N)nc(N)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2425-85-6,EPA2,1,-1,"DR0034231",Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
67019-24-3,CCRIS,0,-1,,CC(C)CC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
83-41-0,VITIC,1,-1,,Cc1cccc(c1C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3836-23-5,CCRIS,0,1,,CCCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
108-03-2,EPA2,0,-1,"NITROPR-1",CCC[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
70585-52-3,CCRIS,1,-1,,OC(=O)c1cc(cc2cccnc12)[N+](=O)[O-],"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
87425-68-1,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(Br)c4ccccc4cc23)C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
24370-25-0,VITIC,1,-1,"BENZIMUR2",NC(=O)Nc1nc2ccccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M453,EPA1,0,-1,,C[C@@H](O)CCC(=O)c1cocc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4106-66-5,EPA1,1,-1,,Nc1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1576-67-6,EPA1,1,-1,,Cc1ccc2ccc3ccc(C)cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146177-65-3,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3ncc(nc13)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112380-29-7,CCRIS,1,-1,,CCN(N=O)\C(=N\O)\C=O,"SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENESIS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987"
484-23-1,EPA1,1,-1,"DIHYDRALA,DIHYDRMES,DIHYDRALS",NNc1nnc(NN)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-26-9,VITIC,1,-1,,C=CC(=O)NCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88020-91-1,EPA1,0,-1,,OCc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28652-72-4,VITIC,0,-1,,Cc1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67278-88-0,CCRIS,0,-1,,CC1C2C3C(C)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C68C(=O)c9c(O)cc(C)cc9C(=O)C248,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
542-02-9,CCRIS,0,-1,,Cc1nc(N)nc(N)n1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
1007-28-9,EPA1,0,-1,,CCNc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64188-65-4,CCRIS,1,-1,,C1CCC(CC1)N2C3C2c4ccccc4c5ccccc35,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
122-56-5,CCRIS,1,-1,,CCCCB(CCCC)CCCC,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
111348-61-9,CCRIS,1,-1,,CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O,"VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHARMACOL. 36(17):2741-2748,1987"
29350-73-0,VITIC,1,-1,,CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63980-20-1,EPA1,1,-1,,CCNN=NCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
554-84-7,CCRIS,1,-1,"NITROPHOM",Oc1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
13177-32-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3cccc4cccc2c34,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
98-00-0,VITIC,0,-1,,OCc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M204,EPA1,1,-1,,C(Cc1ccc(cc1)c2ccccc2)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
37515-51-8,EPA1,1,-1,,Oc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
842-07-9,VITIC,1,-1,"SUDAN-1",Oc1ccc2ccccc2c1N=Nc3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M566,EPA1,0,-1,,N[C@@H]1CC[C@@H](C[C@@H]2CC[C@@H](N)CC2)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2213-00-5,CCRIS,1,-1,,COC(=O)C12CC1(C=O)C(=CC3CC(C)(C)CC23)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
535-11-5,CCRIS,1,-1,,CCOC(=O)C(C)Br,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
21362-69-6,CCRIS,0,1,,COC1(CCCC1)OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
92280-01-8,CCRIS,1,-1,,CCN(CCCl)CCCNc1c2CCCCc2nc3ccccc13,"DEMARINI,DM, PHAM,HN, KATZ,AJ AND BROCKMAN,HE, RELATIONSHIPS BETWEENSTRUCTURES AND MUTAGENIC POTENCIES OF 16 HETEROCYCLIC NITROGEN MUSTARDS (ICRCOMPOUNDS) IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 136(3):185-199,1984"
145763-35-5,CCRIS,1,-1,,C\C(=C/C(=C/C1=CCOC1=O)/C)\C=C\C=C(/C)\C(=O)C23OC2C(O)(CCO)NC3=O,"ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993"
944-22-9,EPA3,0,-1,,CCO[P@](=S)(CC)Sc1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
5131-58-8,VITIC,1,-1,,Nc1ccc(c(N)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
919-86-8,CCRIS,0,-1,,CCSCCSP(=O)(OC)OC,"GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990"
118-90-1,VITIC,0,-1,"TOLUATEOR",Cc1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26002-80-2,CCRIS,1,-1,"PHENOTHRI",CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C,"NISHI,K, TATSUO,N AND NISHIOKA,H, DNA DAMAGING CAPACITY ANDMUTAGENICITY OF PYRETHROID COMPOUNDS IN E. COLI DNA REPAIR ANDSALMONELLA/MICROSOME TESTS, SCI. ENG. REV. DOSHISHA UNIV. 26(2):93-99,1985"
108-86-1,VITIC,0,-1,"BROMOBENZ",Brc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88-53-9,EPA1,0,-1,,Cc1cc(N)c(cc1Cl)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6088-51-3,VITIC,0,-1,,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112022-06-7,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60877-79-4,CCRIS,1,-1,,Nc1snc2c(Cl)cc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
154159-06-5,CCRIS,0,-1,,ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
602-06-2,EPA1,0,-1,"SKYRIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)c4c(O)cc(O)c5C(=O)c6c(O)cc(C)cc6C(=O)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-30-2,EPA2,0,-1,,COCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
59-89-2,VITIC,1,-1,,O=NN1CCOCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2479-46-1,EPA1,1,-1,,Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-54-2,VITIC,0,-1,,Nc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2849-98-1,EPA1,0,-1,,CCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
65-85-0,VITIC,0,-1,"AMMONBENZ,BENZDIOLA,BENZOATE,BENZOATCA,JM-244,JM-2644,LITHIUMBZ,BENZOATEK,BENZOATNA",OC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5134-49-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2Cc3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
203-64-5,VITIC,1,-1,,C1c2cccc3ccc4cccc1c4c23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
321-60-8,EPA1,0,-1,,Fc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
11097-69-1,EPA3,0,-1,,Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
58775-50-1,CCRIS,1,-1,,CC(=CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12)C,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
1222-05-5,CCRIS,0,-1,,CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C,"API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999"
50892-23-4,EPA1,0,-1,"PIRINIXAT",Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3025-77-2,VITIC,1,-1,,Nc1ccc2ccccc2c1N=Nc3ccc(cc3)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25316-40-9,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
2467-03-0,CCRIS,0,-1,,Oc1ccc(Cc2ccccc2O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
2517-43-3,CCRIS,0,-1,,COC(C)CCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
71708-92-4,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25058-17-7,CCRIS,0,-1,,CC(C)(c1ccc(OP(O)O)cc1)c2ccc(OP(O)O)cc2,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
111-64-8,VITIC,1,-1,,CCCCCCCC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5344-87-6,CCRIS,0,-1,,CC(C)(C)C(Br)C(=O)Nc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
138154-40-2,CCRIS,1,-1,"DR9602746",CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4C(=O)c1c23,"BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996"
139-94-6,EPA2,1,-1,"NITHIAZID",CCNC(=O)Nc1ncc(s1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
22897-08-1,EPA1,1,-1,,COc1ccc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71712-70-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
80-62-6,EPA2,0,-1,"EUDISPERT,EUDRAGIT,DR0015989,DR9801958",COC(=O)C(=C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
102694-32-6,CCRIS,1,-1,"STEMPHYL3",Oc1ccc2c3ccc(O)c4C(=O)C=C[C@@](O)([C@@H]5[C@H]6O[C@H]6C(=O)c1c25)c34,"DAVIS,VM AND STACK,ME, MUTAGENICITY OF STEMPHYLTOXIN III, A METABOLITEOF ALTERNARIA ALTERNATA, APPL. ENVIRON. MICROBIOL. 57(1):180-182,1991"
598-55-0,VITIC,0,-1,,COC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
135561-93-2,CCRIS,0,-1,"DF-100",Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23,"LOPEZ-DE CERAIN,A, GARCIA,E, GULLON,A, ALVAREZ,T, LOSA,MJ AND MONGE,A,EVALUATION OF THE MUTAGENICITY OF 1-HYDRAZINO-4-(3,5-DIMETHYL-1-PYRAZOLYL)PYRIDAZINO[4,5-B]INDOLE, ARZNEIM.-FORSCH. 44(3):310-312, 1994"
191861-17-3,CCRIS,1,-1,,Fc1cnc2ccc3cccnc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
64216-20-2,VITIC,1,-1,,SC(NC(=O)NC(S)c1nc2ccccc2s1)c3nc4ccccc4s3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
34331-95-8,EPA1,1,-1,,Cc1c2ccccc2c(CBr)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3198-41-2,EPA1,1,-1,,Nc1cccc2cc3CCCCc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-33-3,VITIC,0,-1,"EUDRAGITS",COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
192705-52-5,CCRIS,1,-1,,CC(=O)Nc1c(O)cc2c3ccccc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
94339-56-7,CCRIS,1,-1,,OC1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
115664-59-0,CCRIS,1,-1,,Oc1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
97509-29-0,CCRIS,0,-1,,OC1C=Cc2cc3ccccc3c(c2C1O)[N+](=O)[O-],"FU,PP, VON TUNGELN,LS AND CHOU,MW, METABOLISM OF 9-NITROANTHRACENE BYRAT LIVER MICROSOMES: IDENTIFICATION AND MUTAGENICITY OF METABOLITES,CARCINOGENESIS 6(5):753-757, 1985"
5858-81-1,EPA1,0,-1,"LITHOLRUB",Cc1ccc(N=Nc2c(O)c(cc3ccccc23)C(=O)O)c(c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1733-13-7,CCRIS,0,-1,,CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1,"AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462, 1990"
56986-36-8,EPA3,1,-1,,CCCCN(COC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
93285-74-6,EPA1,1,-1,,C1CCC2=C(C1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22788-18-7,CCRIS,1,-1,"CARBOXYPH",NP(=O)(OCCC(=O)O)N(CCCl)CCCl,"WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELLS, MUTAT. RES.129(1):47-55, 1984"
94887-71-5,CCRIS,0,-1,,Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl,"MANIS,MO AND BRASELTON,WE JR, STRUCTURE ELUCIDATION AND IN VITROREACTIVITY OF THE MAJOR METABOLITE OF 4,4'-METHYLENEBIS(2-CHLOROANILINE)(MBOCA)IN CANINE URINE, FUNDAM. APPL. TOXICOL. 4(6):1000-1008, 1984"
15980-15-1,EPA1,0,-1,,C1CSCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
636-21-5,VITIC,1,-1,,Cc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
486-25-9,EPA1,0,-1,,O=C1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
286-62-4,CCRIS,0,-1,,C1CCCC2OC2CC1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
106589-50-8,EPA1,1,-1,,C1Cc2c(C=C1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110004-96-1,CCRIS,0,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
154-69-8,VITIC,0,-1,"TRIPELENN,TRIPELCIT,TRIPELHCL",CN(C)CCN(Cc1ccccc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64356-85-0,CCRIS,1,-1,,C\C=C(/Cl)\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,"STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BROMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995"
59-05-2,EPA2,0,-1,,CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
103-69-5,VITIC,0,-1,,CCNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52411-33-3,EPA1,1,-1,,Nc1ccccc1SCCSc2ccccc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-73-6,EPA3,1,-1,"SALHYXATE",ONC(=O)c1ccccc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
603-85-0,CCRIS,0,-1,,Nc1c(O)cccc1[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
74518-99-3,CCRIS,0,-1,,CC(C)(C)c1ccc(\C=C\c2ccc(N)cc2)cc1,"LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001"
1703-58-8,EPA3,1,-1,,OC(=O)C[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
83-32-9,VITIC,0,-1,,C1Cc2cccc3cccc1c23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107210-40-2,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCO)CCO,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
7696-62-0,EPA1,1,-1,,CCCCOc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-51-7,EPA1,1,-1,,Cc1cc(c(N)cc1Cl)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63-75-2,EPA1,1,-1,"ARECOLINE,ARECOLHBR",COC(=O)C1=CCCN(C)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27108-42-5,EPA1,1,-1,,CNC(=O)ON,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79-10-7,VITIC,0,-1,"ACRYLATE,FERACRYL,HIVISW105,SUMIKAGEL",OC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
141-82-2,VITIC,0,-1,"DR9803837,JM-40,MALONATCA,MALONATE,NSC146067",OC(=O)CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110-62-3,VITIC,0,-1,,CCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
21711-71-7,EPA1,1,-1,,O=Nc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108612-45-9,EPA1,0,-1,,CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74407-29-7,CCRIS,0,-1,"SA-679",CSC(C)(C)C(=O)NC(CS)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
4685-14-7,EPA1,0,-1,"PARAQUAT,PARAQUDCL",C[n+]1ccc(cc1)c2cc[n+](C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66927-03-5,CCRIS,1,-1,,OC(CN=N#N)C(O)C(O)C(O)C=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
149862-56-6,CCRIS,0,-1,,CCCCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
105-74-8,EPA1,0,-1,,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1325-37-7,VITIC,0,-1,,Cc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-47-5,CCRIS,0,-1,,OS(=O)(=O)c1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
121-00-6,EPA1,0,-1,"BHA-3",COc1ccc(O)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54455-37-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)N(CCl)C(=O)c2c1,"AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997"
21145-77-7,CCRIS,0,-1,,CC1CC(C)(C)c2cc(C(=O)C)c(C)cc2C1(C)C,"API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999"
24471-48-5,EPA1,1,-1,,OCc1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
145142-70-7,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
68-23-5,EPA1,0,1,,C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@H]1CC[C@@]2(O)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-15-6,CCRIS,0,-1,,N#Cc1ccccc1C#N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
142783-37-7,CCRIS,0,-1,,CC(=O)Nc1cc(ccc1C)N=[N+]([O-])c2ccc(C)c(NC(=O)C)c2,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
123524-52-7,CCRIS,0,-1,,CC(C)OC(=O)C1=C(C)N=C(N)C(=C(O)OC2CN(C2)C(c3ccccc3)c4ccccc4)C1c5cccc(c5)[N+](=O)[O-],"HIRANO,K, HAGIWARA,T, UCHIDA,T AND KAWAGUCHI,A, GENOTOXICITY TEST ONAZELNIDIPINE, YAKURI TO CHIRYO 25(SUPPL. 5):1101-1111, 1997"
64431-93-2,EPA1,0,-1,"DIPI",C1CN=C(N1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)C5=NCCN5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
569-26-6,CCRIS,1,-1,,CC1CC2C(Cc3c[nH]c4cccc2c34)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
2499-95-8,EPA1,0,-1,,CCCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70055-49-1,EPA1,0,-1,"CB-10-277,DM-COOK",CN(C)N=Nc1ccc(cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-07-7,VITIC,1,-1,,ClC(Cl)(Cl)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
10094-45-8,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC\C=C\CCCCCCCC,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
2880-49-1,CCRIS,0,-1,"DR0008902",CC1(C)OC1COc2c3OC(=O)C=Cc3cc4ccoc24,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
551-88-2,CCRIS,0,-1,,CCC(CC)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
106532-63-2,CCRIS,1,-1,,CCCC(=O)\N=C\1/SN(C(=O)CCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
104-85-8,VITIC,0,-1,,Cc1ccc(cc1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120812-49-9,CCRIS,0,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
148193-35-5,CCRIS,1,-1,,COc1nsc2cc(OCC3CO3)ccc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
21811-73-4,CCRIS,0,-1,,OC(=O)c1c(Cl)c(Cl)c(Cl)c2Oc3c(Br)c(O)c(Br)cc3C(=O)c12,"AOKI,H OGAWA,Y YUKAWA,C NAKAMURA,M AND NAKAZAWA,H, LACK OFMUTAGENICITY OF A RED FOOD COLOUR IMPURITY(1-CARBOXYL-5,7-DIBROMO-6-HYDROXY-2,3,4-TRICHLOROXANTHONE) IN PHLOXINE B, FOODADD. CONTAM. 19(4):350-356, 2003"
13010-08-7,CCRIS,1,-1,,CCCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
543-67-9,EPA1,1,-1,,CCCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1085-98-9,EPA1,0,-1,"DICHLOFLU",CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
151378-33-5,CCRIS,1,-1,,OC1C2OC2C3=C(C=CC4C3c5cccc6cccc4c56)C1O,"MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993"
117-08-8,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7258-52-8,EPA1,1,-1,,C1Cc2ccc3ccc4ccccc4c3c2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
151-18-8,EPA1,0,-1,"AMINOPRON",NCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84761-86-4,CCRIS,0,-1,,Clc1cccc2oc3ccccc3c12,"MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988"
3353-08-0,EPA3,1,-1,,C[C@@H]1C=Cc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
109-66-0,VITIC,0,-1,"PENTANE",CCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-39-4,VITIC,0,-1,"CRESOL-M",Cc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
119979-38-3,CCRIS,0,-1,,CCCC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
100-39-0,VITIC,1,-1,,BrCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120042-14-0,CCRIS,1,-1,,NC(CCN=N#N)C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
109143-19-3,CCRIS,1,-1,,COc1ccc2oc(cc2c1N(CCCl)CCCl)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
7779-65-9,EPA3,0,-1,,CC(C)CCOC(=O)\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
88-16-4,VITIC,0,-1,,FC(F)(F)c1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1576-35-8,EPA1,1,-1,,Cc1ccc(cc1)S(=O)(=O)NN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
354-33-6,EPA1,0,-1,,FC(F)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-19-7,EPA2,0,-1,,Cc1ccccc1S(=O)(=O)N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
636-26-0,EPA3,0,-1,,Cc1cnc(S)nc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
97-00-7,VITIC,1,-1,"DINITROCH",[O-][N+](=O)c1ccc(Cl)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
193-98-6,EPA1,1,-1,,c1cc2ccc3cncc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
165606-93-9,CCRIS,1,-1,,ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
84-56-0,EPA1,1,-1,,c1ccc2cc3c(ccc4cccnc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2303-17-5,EPA1,1,-1,"TRIALLATE",CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-68-1,VITIC,1,-1,,Cc1ccc(N)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M243,EPA1,1,-1,,CN(C[C@H](O)CO)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56341-08-3,CCRIS,0,-1,"MABUTEROL,MABUTEHCL",CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F,"AMEMIYA,K, ASANO,T, ARIKA,T, NAKAMURA,M AND KUDOH,M, SPECIALTOXICOLOGY-PHYSICAL DEPENDENCE POTENTIAL, ANTIGENICITY AND MUTAGENICITY - OFMABUTEROL, ARZNEIM.-FORSCH. 34(11A):1685-1686, 1984"
118-75-2,VITIC,1,-1,"CHLORANIL",ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15625-89-5,EPA1,1,-1,,CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114488-79-8,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C5(CO5)C4)C(=O)O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
NOCAS_M25,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4cccc5cccc(c23)c45)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125157-96-2,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4ccc(C)cc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
1615-02-7,CCRIS,0,-1,,OC(=O)\C=C\c1ccc(Cl)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
100-12-9,CCRIS,0,-1,,CCc1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
628-94-4,VITIC,0,-1,,NC(=O)CCCCC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159092-66-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ccc3cccc(c23)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
84-74-2,VITIC,0,-1,"BUPHTHALA",CCCCOC(=O)c1ccccc1C(=O)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6052-68-2,CCRIS,0,-1,,OC(=O)C1Cc2c(CN1)[nH]c3ccccc23,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
60254-83-3,CCRIS,0,-1,,CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
115453-72-0,CCRIS,1,-1,,NC(CS\C(=C(/Cl)\C(Cl)(Cl)Cl)\Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
220168-55-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
536-90-3,VITIC,1,-1,,COc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
90147-31-2,CCRIS,1,-1,,CCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
4081-23-6,CCRIS,1,-1,,O=P1(Oc2ccccc2)OCc3ccccc3O1,"MENTZSCHEL,A, SCHMUCK,G, DEKANT,W AND HENSCHLER,D, GENOTOXICITY OFNEUROTOXIC TRIARYL PHOSPHATES: IDENTIFICATION OF DNA ADDUCTS OF THE ULTIMATEMETABOLITES, SALIGENIN PHOSPHATES, CHEM. RES. TOXICOL. 6(3):294-301,1993"
2150-54-1,EPA1,0,-1,,Cc1cc(ccc1N=Nc2c(O)c3c(O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(O)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
138-89-6,VITIC,1,-1,,CN(C)c1ccc(cc1)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7239-21-6,EPA1,1,-1,,CN(C)N=Nc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
585-07-9,EPA1,0,-1,,CC(=C)C(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-41-4,VITIC,0,-1,,CCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3868-31-3,CCRIS,0,-1,,Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
2693-46-1,EPA1,1,-1,,Nc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M387,EPA1,0,-1,,CNCc1oc(CSCCN=C(NC[C@H](O)c2ccc(O)cc2)NS(=O)(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17420-30-3,CCRIS,1,-1,,Nc1ccc(cc1C#N)[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
2687-25-4,EPA1,1,-1,,Cc1cccc(N)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M514,EPA1,0,-1,,CCOC(=O)C[C@H](SP(=S)(OC)OC)C(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
578-66-5,EPA1,1,-1,"AMINOQUI8",Nc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5102-83-0,VITIC,0,-1,,CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(=O)C)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccc(C)cc4C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111-94-4,EPA1,0,-1,"IMINDIPRN",N#CCCNCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-84-2,EPA1,0,-1,,CC(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24072-75-1,VITIC,0,-1,,Nc1nc2cc(Cl)c(Cl)cc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
637-69-4,EPA1,0,-1,,COc1ccc(C=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66734-13-2,CCRIS,0,1,,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SYNTHETICCORTICOSTEROID, ALCLOMETASONE DIPROPIONATE, IN BACTERIA, IYAKUHIN KENKYU18(1):8-11, 1987"
611-35-8,EPA1,1,-1,,Clc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126983-60-6,EPA1,1,-1,,COC1=CC(=O)c2c([nH]cc3c4cnccc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
199536-84-0,CCRIS,1,-1,,ClCC1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
27833-64-3,EPA1,0,-1,"LOXAPINE,LOXAPIHCL,LOXAPISUC",CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
518-34-3,EPA1,1,-1,,COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@@H]6N(C)CCc7cc(OC)c(OC)c(Oc(c1)c23)c67)ccc5OC)cc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23491-44-3,EPA1,0,-1,"HOE-258V,HOE-33258,PIBENZIMO",CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(O)cc6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5908-27-0,EPA1,1,-1,,OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92569-06-7,CCRIS,0,-1,"BA-32641",Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncc(s2)[N+](=O)[O-],"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
1758-73-2,VITIC,0,-1,,NC(=N)S(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63017-87-8,CCRIS,1,-1,,Cc1c(ccc2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
139259-97-5,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
6607-30-3,CCRIS,0,-1,,CP1(C)NP(C)(C)NP(C)(C)N1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
67634-00-8,VITIC,0,-1,,CC(C)CCOCC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M498,EPA1,0,-1,,Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93780-95-1,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cc5ccc6ccccc6c5nc34)C1O,"WOOD,AW, CHANG,RL, LEVIN,W, KUMAR,S, SHIRAI,N, JERINA,DM, LEHR,RE ANDCONNEY,AH,BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OF FOUR OPTICALLY ACTIVEBAY-REGION 3,4-DIOL-1,2-EPOXIDES AND OTHER DERIVATIVES OF THE NITROGENHETEROCYCLE DIBENZ[C,H]ACRIDINE, CANCER RES. 46(6):2760-2766, 1986"
50-28-2,EPA1,0,1,,C[C@]12CC[C@@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139-40-2,EPA1,0,-1,,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60-51-5,VITIC,1,-1,"DIMETHOAT",CNC(=O)CSP(=S)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54484-90-1,EPA3,1,-1,,CC[N+]([O-])(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
30835-61-1,EPA3,1,-1,,COc1cc2C(=O)CCc2c3c(C)cc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
938-73-8,VITIC,0,-1,"ETHENZAMI",CCOc1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61551-82-4,CCRIS,0,-1,,OS(=O)(=O)c1ccc2cc(Oc3ccc4cc(ccc4c3)S(=O)(=O)O)ccc2c1,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
934-73-6,EPA1,0,-1,,CS(=O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99400-75-6,EPA1,1,-1,"DR0008755",CCCCCCCC\C=C/CCCCCCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56-18-8,VITIC,0,-1,"NORSPERMI",NCCCNCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111-41-1,EPA1,1,-1,,NCCNCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M134,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](O)(NC2=O)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64-67-5,EPA1,1,-1,"DIETSULFA",CCOS(=O)(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3571-31-1,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(O)cc(C)cc3Cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M488,EPA1,0,1,,CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@]2(O)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M133,EPA1,1,-1,,Cc1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-71-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3cc(c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
58-27-5,EPA1,1,-1,"MENADIONE,MENADIBSK",CC1=CC(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-67-7,VITIC,0,-1,,CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89-59-8,CCRIS,0,-1,,Cc1ccc(Cl)cc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
59901-89-2,EPA3,1,-1,,O=C([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1551-44-6,EPA1,0,-1,,CCCC(=O)OC1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71424-66-3,CCRIS,0,-1,"JATROPHOA",CC1Cc2c(O)c(C)c3C4C(CCC(=C)c3c2C1=O)C4(C)C,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
63710-09-8,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)c4c(O)c5C(=O)c6c(O)ccc(O)c6C(=O)c5cc4C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
124-19-6,VITIC,0,-1,,CCCCCCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1982-67-8,CCRIS,0,-1,,CS(=N)(=O)CCC(N)C(=O)O,"WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991"
98499-60-6,CCRIS,1,-1,,COc1ccccc1NCSC,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
587-04-2,EPA1,0,-1,,Clc1cccc(C=O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115217-02-2,CCRIS,0,-1,"INDENES-A",CCC1=C(C(C)c2cc(O)ccc12)c3ccc(O)cc3,"ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996"
26530-20-1,VITIC,0,-1,"OCTHILINO",CCCCCCCCN1SC=CC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58-95-7,EPA2,0,-1,,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
20702-77-6,EPA1,0,-1,"NEOHEDIHC",COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
253-52-1,EPA1,0,-1,"PHTHALAZN",c1ccc2cnncc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68041-18-9,EPA1,1,-1,,OS(=O)(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1074-12-0,VITIC,1,-1,"PHEGLYOXA",O=CC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
66041-61-0,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2ccc(O)c(c2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
38612-16-7,CCRIS,0,-1,,[O-][N+](=O)c1cccc(COC(=O)c2ccccc2)c1,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
109460-96-0,CCRIS,0,-1,,COC(=O)\C(=C\c1ccccc1Br)\C#N,"RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987"
5408-55-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(oc3ccc(cc23)[N+](=O)[O-])c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35212-01-2,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
504-78-9,EPA1,1,-1,,C1CSCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120314-14-9,EPA1,1,-1,,OCCc1cn(N=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62783-49-7,EPA1,1,-1,,CN(Cc1cccc(C)c1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126-30-7,CCRIS,0,-1,,CC(C)(CO)CO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
2893-78-9,EPA1,0,-1,"TROCLOSNA,TROCLOSEN,TROCLOSEK",ClN1C(=O)NC(=O)N(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3695-86-1,CCRIS,0,-1,,COC(=O)\C(=C\c1occc1)\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
14078-41-2,CCRIS,0,-1,,COc1cc(c(O)c(c1)C(C)(C)C)c2cc(OC)cc(c2O)C(C)(C)C,"MATSUOKA,A, MATSUI,M, MIYATA,N, SOFUNI,T, ISHIDATE,M, MUTAGENICITY OF3-TERT- BUTYL-4-HYDROXYANISOLE (BHA) AND ITS METABOLITES IN SHORT-TERM TESTS INVITRO, MUTAT. RES. 241(2):125-32, 1990"
150-13-0,VITIC,0,-1,"PABA-K,PABA,PABA-CA,PABADIETH,PABA-MG,PABAPIPER,PABA-NA",Nc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13684-63-4,VITIC,1,-1,,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-10-3,CCRIS,0,-1,"CINNAMANA,CINNAMATE",OC(=O)\C=C\c1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
619-24-9,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55898-15-2,CCRIS,0,-1,,COc1cc2CCN(C)c3cc4cc5OCOc5cc4c(c1OC)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
51630-58-1,CCRIS,0,-1,"FENVALERA",CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3,"HERRERA,A AND LABORDA,E, MUTAGENIC ACTIVITY IN SYNTHETIC PYRETHROIDSIN SALMONELLA TYPHIMURIUM, MUTAGENESIS 3(6):509-514, 1988"
2216-15-1,VITIC,1,-1,,CCN(CC)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
145142-71-8,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)C(C)(C)C,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
13417-43-1,CCRIS,1,-1,,C\C=C(/C)\CCl,"WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991"
53940-49-1,CCRIS,1,-1,,COc1cc(CC2CO2)ccc1O,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
64625-66-7,CCRIS,1,-1,,Cc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,"GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989"
109-86-4,VITIC,0,-1,"ETGLYCOME",COCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
163275-58-9,CCRIS,1,-1,,Fc1cc2ccccc2c3ncccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
56-49-5,VITIC,1,-1,"MECHOLANT",Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104953-00-6,CCRIS,1,-1,,CC1(CO1)c2ccc(cc2)C#N,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
55302-96-0,EPA1,0,-1,,Cc1ccc(NCCO)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
496-14-0,EPA1,1,-1,,C1OCc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125369-82-6,CCRIS,1,-1,,Fc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
133762-82-0,CCRIS,1,-1,,COC1=NC(=O)N(CC(O)CN=N#N)C=C1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
19881-18-6,CCRIS,1,-1,"NITROSCAN",[O-][N+](=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
79-29-8,VITIC,0,-1,,CC(C)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
215-62-3,EPA1,1,-1,,c1ccc2nc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70-00-8,EPA1,1,-1,"DR9803210,TRIFLURID",OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-61-8,VITIC,0,-1,,CNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
473-90-5,EPA1,0,-1,"MESOXALCA,MESOXALAT",OC(=O)C(=O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
202-98-2,EPA1,1,-1,,C1c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128753-90-2,CCRIS,1,-1,,CC(=O)Oc1ccc2c(OC3(C)OOC23C)c1,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
1777-84-0,EPA2,1,-1,,CCOc1ccc(NC(=O)C)cc1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
16219-75-3,EPA1,0,-1,,C\C=C\1/C[C@H]2C[C@@H]1C=C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132742-01-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4CCC=Cc4cc5ccc1c2c35,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
136112-71-5,CCRIS,1,-1,,Nc1ncnc2c1nc(c3ccc(cc3)[N+](=O)[O-])n2c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
100-64-1,EPA1,1,-1,,ON=C1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113124-70-2,CCRIS,1,-1,,COC1=CC(=O)c2c([nH]cc3c4ccccc4nc23)C1=O,"CALLAIS,F, HELISSEY,P, MIN,S, FESTY,B AND GIORGI-RENAULT,S,STRUCTURE-MUTAGENICITY RELATIONSHIPS IN SERIES OF11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES,TETRAHYDRO-11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES AND 11H-PYRIDO[3',4':4,5]PYRROLO[3,2-C]QUINOLINE-1,4-DIONES WITH LEUKEMIA CYTOTOXIC PROPERTIES.RELATIONS WITH TOPOISOMERASE I INHIBITING PROPERTIES, MUTAT. RES.311(1):149-156, 1994"
539-21-9,EPA1,1,-1,"AMBAZONE,ERGAMBUR",NC(=N)NNc1ccc(cc1)N=NC(=S)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3697-30-1,EPA1,1,-1,,CCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78411-56-0,EPA1,1,-1,,Cc1cnc2c(ccc3c2nc(N)n3C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14925-39-4,EPA1,1,-1,,BrC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3741-15-9,CCRIS,1,-1,,[O-][N+](=O)c1ccnc2ccccc12,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
166664-83-1,EPA1,0,-1,,Cn1c(N)nc2nc3ncccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-27-2,CCRIS,0,-1,,CN1CCC23C4Oc5c(O)ccc(CC1C2C=CC4O)c35,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A,CABRAL,JRP, GALENDO,D, LASNE,C, SALA,M, CHOUROULINKOV,I, MOHR,U, TURUSOV,V,DAY,NE AND BARTSCH,H, CHARACTERIZATION AND IDENTIFICATION OF 6 MUTAGENS IN OPIUMPYROLYSATES IMPLICATED IN OESOPHAGEAL CANCER IN IRAN, MUTAT. RES. 150(1-2):177-191, 1985"
78448-08-5,EPA1,1,-1,,Oc1ccc2ccc3[nH]c4ccc5ccccc5c4c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-30-1,CCRIS,0,-1,"DECANOL",CCCCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
36712-35-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccccc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
1711-06-4,EPA1,1,-1,,Cc1cccc(c1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90301-59-0,CCRIS,1,-1,,OCC1OC(CC1O)N2C=C(CCCl)C(=O)NC2=O,"SUTER,W PLAPPERT-HELBIG,U GLOWIENKE,S POETTER-LOCHER,F STAEDTLER,FRACINE,R MARTUS,H-J, INDUCTION OF GENE MUTATIONS BY5-(2-CHLORO-ETHYL)-2'-DEOXYURIDINE (CEDU), AN ANTIVIRAL PYRIMIDINE NUCLEOSIDEANALOGUE, MUTAT. RES. 568(2):195-209, 2004"
89795-79-9,EPA1,1,-1,,Nc1cccc2cnsc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
226237-61-2,CCRIS,0,-1,,COc1c2ccoc2[n+]([O-])c3ccccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
NOCAS_M104,EPA1,1,-1,,COc1cc2O[C@@H]3OC=C[C@H]3c2c4Oc5cccc(O)c5C(=O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-64-2,VITIC,0,-1,"DIMDIODAB",CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
49792-23-6,CCRIS,0,-1,,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, ISOLATION ANDSTUDY OF THE MUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA POL. PHARM.51(2): 133-136, 1994"
17722-52-0,EPA1,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
73931-96-1,CCRIS,0,-1,"DENZIMOL",OC(Cn1ccnc1)c2ccc(CCc3ccccc3)cc2,"VERONESE,M, BARZAGHI,D, BERTONCINI,A AND ZADRO,M, MUTAGENICITY STUDIESON DENZIMOL A NEW ANTICONVULSANT DRUG, ARZNEIM.-FORSCH. 35(5):793-796,1985"
126-73-8,VITIC,0,-1,"TRIBUPHOS",CCCCOP(=O)(OCCCC)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56656-97-4,CCRIS,0,-1,,COC(=O)\C(=C\c1oc(Br)cc1)\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
137-08-6,CCRIS,0,-1,"CARBACHPA,CHOLINEPA,DEANOLPTE",CC(C)(CO)C(O)C(=O)NCCC(=O)O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
1086-00-6,EPA1,1,-1,,ClCc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97576-08-4,EPA1,1,-1,,O[C@@H]1C=Cc2c(cc3ccc4c(ccc5ccc2c3c45)[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-19-0,EPA1,1,-1,"FG-9067",c1ccc2nccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39653-72-0,EPA1,1,-1,,N#CC1=Cc2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
548-08-3,CCRIS,1,-1,,CN1CCc2cc3OCOc3c4c5ccccc5CC1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
18172-67-3,CCRIS,0,-1,,CC1(C)C2CCC(=C)C1C2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
57-67-0,EPA3,0,-1,"SULGUANID",NC(=N)NS(=O)(=O)c1ccc(N)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6257-64-3,EPA1,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1250-95-9,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
136861-00-2,CCRIS,1,-1,,Nc1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
540-51-2,VITIC,1,-1,,OCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2846-29-9,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C,"SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986"
NOCAS_M36,EPA1,1,-1,,C[C@@H](O)CN(C)c1ccc(NN)nn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92-69-3,EPA1,1,-1,"PHPHENOL4",Oc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14901-07-6,EPA3,0,-1,,CC(=O)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
67508-87-6,EPA1,1,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@@H](O)[C@H](C)O5)N(C)C)c4c(O)c3C(=O)c12)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-52-9,CCRIS,1,-1,,COc1cc(ccc1N)[N+](=O)[O-],"KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987"
NOCAS_M411,EPA1,0,-1,,C\C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84305-41-9,CCRIS,0,-1,,COC1(NC(=O)CSCC(N)C(=O)O)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C,"HIRANO,F, SHINDO,Y, MIFUNE,Y, MAEDA,H AND MURATA,S, MUTAGENICITYEVALUATION OF MT-141, A NEW CEPHAMYCIN, JPN. J. ANTIBIOT. 37(5):918-926,1984"
131206-89-8,CCRIS,0,-1,,CN(C)CCCN1C=CN(C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF 1-[3-(N,N-DIMETHYLAMINO)PROPYL]-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUM DICHLORIDEQUADRAHYDRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S.ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214318, 1989"
129812-29-9,CCRIS,0,-1,,CC12OOC1(C)c3c(O2)ccc4ccccc34,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
131862-19-6,CCRIS,0,-1,,CN(C)CCNC(=O)c1cccc2nc(oc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
627-30-5,VITIC,1,-1,,OCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
40180-04-9,EPA1,0,-1,"TIENILATE",OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26446-35-5,VITIC,1,-1,"MONACETIN",CC(=O)OC[C@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
625-45-6,EPA1,0,-1,"MEOACETA2",COCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131-91-9,EPA1,0,-1,,Oc1ccc2ccccc2c1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
143922-97-8,CCRIS,1,-1,,Cc1c(N)cccc1N=Nc2cccc(N)c2C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
51-28-5,EPA2,0,-1,"DINITROPH",Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
5216-25-1,CCRIS,1,-1,,Clc1ccc(cc1)C(Cl)(Cl)Cl,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
32116-25-9,EPA3,1,-1,,CC(=O)c1ccc([nH]1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
133762-78-4,CCRIS,1,-1,,Nc1ncnc2c1cnn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
98-96-4,VITIC,0,-1,"PYRAZINAM",NC(=O)c1cnccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67737-62-6,CCRIS,1,-1,,OC1C2OC2c3c(ccc4ccccc34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
17831-71-9,VITIC,0,-1,,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
27746-63-0,CCRIS,0,-1,,Clc1cc(cc(Cl)c1Cl)N2C(=O)CCC2=O,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
106264-79-3,EPA1,1,-1,,CSc1cc(SC)c(N)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
644-21-3,EPA1,1,-1,,CCN(N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-36-7,VITIC,0,-1,,CCOCCOCCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99675-03-3,CCRIS,0,-1,,COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"WU,H, LAI,Z, XU,H, SONG,R, MA,T, SHI,N, LIU,R AND LIU,Y, TOXICOLOGICALSTUDIES ON THE ORGANOPHOSPHOROUS INSECTICIDE METHYL-ISP, J. TONGJI MED. UNIV.9(1):58-64, 1989"
110-05-4,VITIC,0,-1,,CC(C)(C)OOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
77-46-3,EPA1,0,-1,"ACEDAPSON",CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117760-93-7,EPA1,1,-1,,Nc1cc2c3C=C[C@@H](O)[C@H](O)c3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
332397-22-5,CCRIS,0,-1,,N\C(=N/OS(=O)(=O)O)\c1ccccc1,"CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3):319-326,2000"
29852-26-4,EPA1,1,-1,,ClCc1cc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
138-59-0,EPA3,0,-1,,O[C@H]1CC(=C[C@@H](O)[C@@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
96563-09-6,CCRIS,0,-1,,CC1c2cc(C)ccc2c3ccc(C)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
105708-68-7,CCRIS,1,-1,,CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
2832-40-8,VITIC,1,-1,,CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4543-63-9,EPA1,1,-1,,CNC(=O)NOC(=O)NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1120-71-4,EPA1,1,-1,,O=S1(=O)CCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147293-14-9,EPA1,1,-1,,Cn1c(N)nc2c3cnccc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132059-51-9,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Cl)Br)Cl,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
126420-94-8,CCRIS,1,-1,,Cc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
1135-14-4,EPA1,1,-1,,Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2508-23-8,EPA1,1,-1,,CC(=O)N(O)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14308-65-7,CCRIS,1,-1,,CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
128714-76-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4c(c5ccc1c2c35)[N+](=O)[O-],"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
5410-97-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
628-02-4,VITIC,0,-1,"POLICAPRA",CCCCCC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
161696-98-6,EPA1,1,-1,,CNc1ccc2nccnc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2403-28-3,CCRIS,0,-1,,O=C(\C=C\c1ccc(cc1)c2ccccc2)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
56961-79-6,CCRIS,0,-1,,Cc1c(Cl)cnc2ccccc12,"SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996"
42011-48-3,EPA3,1,-1,,[O-][N+](=O)c1oc(cc1)c2csc(NC(=O)C(F)(F)F)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
55-98-1,VITIC,1,-1,"BUSULFAN",CS(=O)(=O)OCCCCOS(=O)(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
39965-42-9,CCRIS,1,-1,,CC(C)(C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
NOCAS_M229,EPA1,1,-1,,CCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36504-65-1,EPA3,1,-1,,O1[C@@H]2C=Cc3c(cc4ccc5cccc6ccc3c4c56)[C@H]12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
80-07-9,VITIC,0,-1,,Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
512-56-1,VITIC,1,-1,"TRIMEPHOS",COP(=O)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3308-64-3,GENETOX,0,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5CC(O)c1c25,"MUTAT RES 168:69-240,1986"
99523-58-7,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
626-16-4,EPA1,0,-1,,ClCc1cccc(CCl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67019-29-8,CCRIS,0,-1,,O=C(Nc1ccccc1)Nc2snc3ccccc23,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
25973-55-1,CCRIS,0,-1,,CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)n2nc3ccccc3n2,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
17455-26-4,CCRIS,0,-1,,C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
19785-01-4,CCRIS,0,-1,,COc1ccc(OC)c(\C=C\C)c1,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
599-79-1,VITIC,0,-1,"SAZOSUFAP",OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
253-53-2,EPA1,0,-1,,c1cc2cnncc2cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25377-72-4,VITIC,0,-1,,CC\C=C\C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13345-23-8,EPA1,1,-1,,Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6606-59-3,EPA1,0,-1,,CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93-08-3,EPA1,0,-1,,CC(=O)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
532-27-4,VITIC,0,-1,,ClCC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105735-71-5,EPA1,1,-1,,[O-][N+](=O)c1cccc2c3ccc(c4cccc(c12)c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115340-67-5,CCRIS,1,-1,,OC(=O)\C(=C(/C=O)\C(Cl)Cl)\Cl,"TIKKANEN,L AND KRONBERG,L, GENOTOXIC EFFECTS OF VARIOUS CHLORINATEDBUTENOIC ACIDS IDENTIFIED IN CHLORINATED DRINKING WATER, MUTAT. RES.240(2):109-16, 1990"
521-31-3,EPA3,0,-1,,Nc1cccc2c(O)nnc(O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99523-60-1,CCRIS,0,-1,,CCC(=O)Nc1snc2ccc(C)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
39638-73-8,CCRIS,0,-1,,NC1=NC(=O)N(C=C1O)C2OC(CO)C(O)C2O,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
81-11-8,EPA3,0,-1,,Nc1ccc(\C=C/c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
569-57-3,VITIC,0,-1,"CHLOROTRI",COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38777-13-8,EPA2,1,-1,,CC(C)Oc1ccccc1OC(=O)N(C)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
115664-55-6,CCRIS,1,-1,,Oc1ccc2c(ccc3c4ccccc4c1c23)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
NOCAS_M493,EPA1,0,-1,,CC(C)[C@@H]1CC=C(C)[C@H]2CC=C(C)C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
614-00-6,EPA1,1,-1,,CN(N=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131862-20-9,CCRIS,0,-1,,CN(C)CCNC(=O)c1cccc2oc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
NOCAS_M103,EPA1,1,-1,,CCCC[C@@H](CC)COC(=O)c1ccc(N(C)C)c(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35367-38-5,EPA3,0,-1,"DIFLUBENZ",Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
38134-58-6,CCRIS,1,-1,,NC(CCC(=O)NC(CSC(=O)NCCCl)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
96918-15-9,EPA1,1,-1,,o1ccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3365-85-3,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
480-19-3,EPA1,0,-1,"ISORHAMNE",COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-46-0,CCRIS,0,-1,"SIMETHICO",C[Si](C)(C)O[Si](C)(C)C,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
124-26-5,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCC(=O)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
115781-42-5,CCRIS,0,-1,,Cc1cnc2ccc3c(nc(NC4OC(C(O)C(O)C4O)C(=O)O)n3C)c2n1,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
1719-53-5,VITIC,0,-1,,CC[Si](Cl)(Cl)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1024-41-5,CCRIS,0,-1,,Cc1ccc(cc1)S(=O)(=O)OCc2ccccc2,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
497-56-3,CCRIS,0,-1,,Cc1c(O)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
5003-48-5,EPA1,0,-1,"BENORILAT",CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1165-39-5,CCRIS,1,-1,"AFLATOXG1",COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCOC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
118517-21-8,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C47CC(Cl)CCC7(C)C3CCC12C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
111017-06-2,CCRIS,1,-1,,COc1cc2CCN(C=O)c3cc4ccccc4c(c1OC)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
286-99-7,CCRIS,0,-1,,C1CCCCCC2OC2CCCC1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
50438-75-0,EPA1,1,-1,,CN(C)c1ccc(CCO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101489-26-3,CCRIS,0,-1,,Oc1cccc2Oc3cc4OC5OCCC5c4c(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
155798-37-1,EPA1,1,-1,,CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17526-33-9,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59-00-7,EPA1,0,-1,"XANTHUREN",OC(=O)c1cc(O)c2cccc(O)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
872-50-4,VITIC,0,-1,"MEPYRRONE",CN1CCCC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
573-56-8,CCRIS,0,-1,"DR0001212",Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
75-86-5,VITIC,0,-1,,CC(C)(O)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M481,EPA1,0,-1,,CC(C)C[C@@H](C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-45-6,CCRIS,0,-1,"HISTAMINE,HISTADHCL,HISTAMDPH",NCCc1c[nH]cn1,"FORSTER,R, BLOWERS,SD, CINELLI,S, MARQUARDT,H AND WESTENDORF,J,MUTAGENICITY TESTING OF IMIDAZOLE AND RELATED COMPOUNDS,MUTAT. RES.298(2):71-79, 1992"
1596-84-5,VITIC,0,-1,"AMINOZIDE",CN(C)NC(=O)CCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
575-44-0,EPA1,1,-1,,Oc1ccc2c(O)cccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
314-13-6,EPA1,1,-1,"EVANSBLUE,NSC-65849",Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
151751-83-6,CCRIS,1,-1,,CCOC(=O)N(CCC=O)N=O,"CHUNG,FL, KRZEMINSKI,J, WANG,M, CHEN,HJC AND PROKOPCZYK,B, FORMATIONOF THE ACROLEIN-DERIVED 1,N2-PROPANODEOXYGUANOSINE ADDUCTS IN DNA UPON REACTIONWITH 3-(N-CARBETHOXY-N-NITROSAMINO)PROPIONALDEHYDE, CHEM. RES. TOXICOL.7(1):62-67, 1994"
27762-78-3,CCRIS,1,-1,"KETOXAL",CCOC(C)C(=O)C(O)O,"MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985"
25584-83-2,CCRIS,0,-1,,CC(O)COC(=O)C=C,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
87436-71-3,CCRIS,0,-1,,OC1C=Cc2c(Br)c3ccc4ccccc4c3cc2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
93-45-8,VITIC,0,-1,,Oc1ccc(Nc2ccc3ccccc3c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6358-53-8,VITIC,1,-1,,COc1ccc(OC)c(c1)N=Nc2c(O)ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26538-44-3,EPA3,0,-1,"TALERANOL",C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
602-38-0,VITIC,1,-1,,[O-][N+](=O)c1cccc2cccc(c12)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
309-36-4,EPA3,0,-1,,CCC#C[C@@H](C)[C@@]1(CC=C)C(=O)NC(=O)N(C)C1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
139259-94-2,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(C)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
114451-08-0,CCRIS,1,-1,,Cn1c(nc2c3cccnc3ccc12)[N+](=O)[O-],"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
2784-86-3,EPA1,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50834-39-4,CCRIS,0,-1,,CSCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
111753-73-2,CCRIS,0,-1,"E-5510",COc1ccc(cc1)C(=C(CCC(=O)O)C#N)c2ccc(OC)cc2,"MOCHIDA,H, MUTAGENICITY STUDIES OF E5510 (1): REVERSION TEST INBACTERIA, YAKURI TO CHIRYO 22(12):4893-4897, 1994"
27602-80-8,CCRIS,1,-1,,COc1ccc(CC2CO2)cc1OC,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
117760-95-9,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
173428-76-7,CCRIS,1,-1,,CC(=O)c1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,"STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996"
NOCAS_M528,EPA1,0,-1,,O=C(C1CCCCC1)N2C[C@H]3N(CCc4ccccc34)C(=O)C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96563-10-9,EPA1,1,-1,,CC1c2cc(F)ccc2c3ccc(F)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1892-54-2,EPA1,1,-1,,Nc1ccc2ccc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139259-95-3,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
1174-72-7,VITIC,0,-1,,O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)Oc4ccccc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
187585-43-9,CCRIS,1,-1,,COc1ccc(cc1[N+](=O)[O-])C2=C(C(=O)c3ccccc3O2)[N+](=O)[O-],"BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998"
1912-31-8,CCRIS,1,-1,,CCCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
603-83-8,VITIC,1,-1,,Cc1c(N)cccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
580-17-6,EPA1,1,-1,,Nc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58-85-5,CCRIS,0,-1,,OC(=O)CCCCC1SCC2NC(=O)NC12,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
614-45-9,VITIC,1,-1,,CC(C)(C)OOC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
34798-80-6,EPA1,0,-1,,CC(=O)C1(CCNCC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38579-27-0,CCRIS,0,-1,,NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
87-90-1,EPA1,0,-1,"SYMCLOSEN",ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122367-97-9,CCRIS,0,-1,,CC1CC2C(Cc3cn(CC4CC4)c5cc(Br)cc2c35)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
14692-41-2,EPA1,1,-1,,Cn1cnc2c3cccnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126370-96-5,CCRIS,1,-1,,Clc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
51787-75-8,CCRIS,1,-1,,Nc1cc(ccc1c2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-],"CHEN,SC, YEE WONG,T AND CHUNG,KT, BASE-PAIR MUTATION CAUSED BY FOURNITRO-GROUP CONTAINING AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TA100, TA104,TA4001 AND TA4006, MUTAT. RES. 395(2,3):223-227, 1997"
74-85-1,VITIC,0,-1,"ETHENE",C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
130-17-6,VITIC,1,-1,,Cc1ccc2nc(sc2c1S(=O)(=O)O)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M137,EPA1,1,-1,,OCN1[C@H](O)[C@@H](O)N(CO)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97851-14-4,CCRIS,1,-1,,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
102000-59-9,EPA1,1,-1,,Nc1cccc(N)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113058-38-1,EPA1,1,-1,,Oc1ccc2c3ccccc3c4cc5ccccc5cc4c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-38-7,VITIC,0,-1,,Cc1ccc(Br)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3375-84-6,CCRIS,0,-1,,CC(O)CN1CC(C)OC1=O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
8047-99-2,EPA3,1,-1,,CCNS(=O)(=O)c1ccccc1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
85-84-7,EPA1,0,-1,,Nc1ccc2ccccc2c1N=Nc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-57-7,EPA1,1,-1,,Clc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59901-90-5,EPA3,1,-1,,CC(=O)O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
141-32-2,EPA1,0,-1,"BUTACRYLA",CCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2921-88-2,VITIC,0,-1,"CHLORPYRI",CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2107-76-8,VITIC,0,-1,,CC1=CC(=O)Oc2cc(O)cc(O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117-02-2,CCRIS,1,-1,"DR9800045",Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
122365-36-0,CCRIS,1,-1,,Nc1c2ncn(c2nc[n+]1[O-])C(c3ccccc3)(c4ccccc4)c5ccccc5,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
1672-88-4,CCRIS,1,-1,"AKRITOIN,AKRITOINK",[O-][N+](=O)c1oc(\C=C\C=N\N2CC(=O)NC2=O)cc1,"SLAPSYTE,G, LAZUTKA,JR AND LEKEVICIUS,RK, GENOTOXIC ACTIVITY OF TWOUROANTISEPTIC NITROFURANS IN A BATTERY OF SHORT-TERM TESTS, BIOLOGIJA 2:78-82,1996"
21229-99-2,EPA1,1,-1,,ONc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
294-93-9,EPA1,0,-1,"12CROWN4",C1COCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2417-77-8,EPA1,1,-1,,BrCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42397-65-9,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3845-76-9,VITIC,0,-1,,CN(C)CCCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23043-60-9,EPA1,1,-1,,Nc1cccc2nc3ccccc3c(N)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101043-65-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)N=O,"FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE  AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN"
100-01-6,EPA2,1,-1,"NOANILINP",Nc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
4531-49-1,CCRIS,0,-1,,COc1ccccc1NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(=O)C)C(=O)Nc4ccccc4OC)c(Cl)c3)C(=O)C,"ZHOU,Y, YOU,X AND YE,X, MUTAGENICITY OF BENZIDINES AND THEIR CONGENERDERIVATIVE DYES, HUANJING KEXUE 8(2):31-34, 1987"
541-73-1,VITIC,0,-1,,Clc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
18868-66-1,EPA1,0,-1,,CCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60687-93-6,CCRIS,0,-1,,CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(=O)O)c(C(=O)O)c4C(=O)c3c2O,"BANERJEE,TS, BHAUMIK,G, YU,CL, SWAMINATHAN,B, GIRI,AK, SRIVASTAVA,SAND BHATTACHARJEE,SB, EVALUATION OF THE GENOTOXICITY OF LAC DYE, FOOD CHEM.TOXICOL. 22(8):677-679, 1984"
2373-98-0,VITIC,1,-1,,Nc1ccc(cc1O)c2ccc(N)c(O)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33301-41-6,VITIC,1,-1,,CS(=O)(=O)OC1CN(C1)C(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60-23-1,EPA1,0,-1,"CYSTEAMIN,MERCAPHCL",NCCS,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35077-51-1,EPA1,0,-1,,CN(C(=O)C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
299-11-6,EPA1,1,-1,"MEPHENAZI",C[n+]1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5275-46-7,EPA1,1,-1,,CC(C)(N=O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-49-9,CCRIS,0,-1,,C1CCCNCC1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
591-17-3,VITIC,0,-1,,Cc1cccc(Br)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120-32-1,VITIC,0,-1,"CLOROFENE,MEDOL",Oc1ccc(Cl)cc1Cc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104-94-9,VITIC,1,-1,,COc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M122,EPA1,1,-1,,CCOP(=O)(OCC)[C@@H](C)NC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3062-57-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]c3c(cccc3c2c1)[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
NOCAS_M440,EPA1,0,-1,,C[C@@H](O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139953-77-8,EPA1,1,-1,,OC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-19-2,VITIC,0,-1,,CCCCCCCCCCCCCCCCCC1=NCCN1CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2243-47-2,EPA1,1,-1,,Nc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
495-18-1,VITIC,1,-1,"BENZHYDRO",ONC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-31-8,EPA1,0,-1,,NCCN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1204-68-8,EPA1,0,-1,,Cc1ccc(cc1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132172-58-8,CCRIS,1,-1,,OC1C=Cc2c(C1O)c3ccccc3c4cc5ccccc5cc24,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
146724-32-5,CCRIS,0,-1,,COC(=O)c1cc2ccc3cccnc3c2[nH]1,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
120812-46-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4c5CCCCc5c1c2c34,"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
608-93-5,VITIC,0,-1,"PENTACLBE",Clc1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
965-52-6,CCRIS,1,-1,,Oc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-],"DAYAN,J, DEGUINGAND,S AND TRUZMAN,C, STUDY OF THE MUTAGENIC ACTIVITYOF 6 HEPATOTOXIC PHARMACEUTICAL DRUGS IN THE SALMONELLA TYPHIMURIUM MICROSOMETEST, AND THE HGPRT AND SODIUM-POTASSIUM ATPASE SYSTEM IN CULTURED MAMMALIANCELLS, MUTAT. RES. 157(1):1-12, 1985"
138805-32-0,CCRIS,0,-1,,CC(=O)Nc1ccc(C)c(c1)N=[N+]([O-])c2cc(NC(=O)C)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
315-22-0,EPA1,0,-1,,C[C@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135673-14-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N=O)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
302-70-5,EPA1,1,-1,"CHLNOXHCL,MECLAMIOX",C[N+]([O-])(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
136-85-6,EPA1,0,-1,,Cc1ccc2[nH]nnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
185376-54-9,CCRIS,1,-1,,Cc1c(NO)cc(NO)cc1[N+](=O)[O-],"PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871-2875,2000"
143603-81-0,CCRIS,0,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(C)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
71382-49-5,CCRIS,1,-1,,N1C2C1c3cc4c(ccc5ccccc45)cc3c6ccccc26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
19190-80-8,CCRIS,1,-1,,COC(=O)C1OC1c2ccccc2,"RIETVELD,EC, VAN GASTEL,FJC, SEUTTER-BERLAGE,F AND ZWANENBURG,B,GLUTATHIONE CONJUGATION AND BACTERIAL MUTAGENICITY OF RACEMIC ANDENANTIOMERICALLY PURE CIS- AND TRANS- METHYL EPOXYCINNAMATES, ARCH. TOXICOL.61(5):366-372, 1988"
98-94-2,VITIC,0,-1,,CN(C)C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
42308-20-3,CCRIS,1,-1,,CC(Br)C(=O)Nc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
96687-77-3,CCRIS,0,-1,"SA-687",OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N2C(CSC2c3ccccc3O)C(=O)O)c4ccccc4O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
NOCAS_M314,EPA1,0,-1,,CN1C[C@@H](C=C2[C@@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@@]5(C)O[C@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
607-57-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cc3ccccc23)c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
34834-67-8,CCRIS,0,-1,,CN1C(CC(O)C1=O)c2cccnc2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
19337-19-0,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
892-21-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4cccc1c24,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
111-84-2,VITIC,0,-1,"NONANE",CCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128531-59-9,CCRIS,0,-1,,CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996"
603-50-9,VITIC,0,-1,"BISACODYL",CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5850-89-5,CCRIS,0,-1,,Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)S(=O)(=O)O,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
104499-47-0,CCRIS,0,-1,,CNCCN(Cc1ccc(OC)cc1)c2ccccn2,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
139953-95-0,CCRIS,1,-1,,CCCO\C=C\C=C\C=C\C=C\C=C\CC,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
13551-87-6,EPA3,1,-1,,COC[C@H](O)Cn1ccnc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3648-20-2,VITIC,0,-1,,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89300-15-2,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
5166-35-8,CCRIS,1,-1,,CC(Cl)C(=C)C,"WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991 & EDER,E, NEUDECKER,T,LUTZ,D AND HENSCHLER,D, CORRELATION OF ALKYLATING AND MUTAGENIC ACTIVITIES OFALLYL AND ALLYLIC COMPOUNDS: STANDARD OF ALKYLATION TEST VS. KINETICINVESTIGATION, CHEM. BIOL. INTERACT. 38:303-315, 1982"
523-61-5,CCRIS,0,-1,,COc1c(C(=O)O)c(O)nc2ccccc12,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
60-13-9,CCRIS,0,-1,"AMPHETAMI,AMPHETASP,AMPHETAMP,AMPHETAMS,DEXAMPHTA,LEVAMPSUC",CC(N)Cc1ccccc1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
108-30-5,VITIC,0,-1,"GAN-119,MVE-1,SUCCINICA",O=C1CCC(=O)O1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
495-48-7,EPA3,1,-1,"AZOXYBENZ",[O-][N+](=Nc1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
69245-38-1,EPA1,1,-1,,CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=CC4=N)O)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5[C@H]1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97461-41-1,CCRIS,1,-1,,CC(C)(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
90-12-0,VITIC,0,-1,,Cc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3411-58-3,CCRIS,1,-1,"CYSTEINET",CCOC(=O)C(N)CS,"STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989"
53737-95-4,EPA3,1,-1,,O1C=C[C@H]2[C@@H]1Oc3ccccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
50-29-3,VITIC,0,-1,"DDT",Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53478-38-9,EPA1,1,-1,"AMSA",CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62-56-6,VITIC,0,-1,"THIOUREA",NC(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-83-0,VITIC,1,-1,,Nc1ccc(Cl)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
77784-22-6,EPA1,1,-1,"DR0015287",COc1ccc2c(cc3N(C)CCc4cc5OCOc5c2c34)c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23077-88-5,CCRIS,0,-1,,OCCOc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OCCO)c(OCCO)c3)O,"MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987"
10125-76-5,EPA1,1,-1,,O=Nc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-70-5,VITIC,0,-1,,C=CCN(CC=C)CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
79-36-7,VITIC,1,-1,,ClC(Cl)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3722-54-1,EPA1,1,-1,,COc1ccc2Oc3cc(OC)cc(OC)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1122-62-9,VITIC,0,-1,,CC(=O)c1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
139259-98-6,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
8062-14-4,EPA3,1,-1,,Nc1cc(N)c(cc1N=Nc2ccc(cc2)S(=O)(=O)N)N=Nc3ccc(cc3)S(=O)(=O)N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
84506-41-2,CCRIS,1,-1,,COC(=O)C(C)CN=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
66842-41-9,EPA3,1,-1,,C1O[C@@H]1c2cc3c4ccccc4ccc3c5ccccc25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
100-75-4,VITIC,1,-1,,O=NN1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
83473-93-2,CCRIS,0,-1,"SA-738",CSCCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
101688-02-2,CCRIS,1,-1,,[O-][N+](=O)c1oc2ccc3cc(ccc3c2c1)N(CCCl)CCCl,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
138331-98-3,CCRIS,1,-1,,OC1OC(CN=N#N)C(O)C(O)C1O,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
26675-46-7,EPA2,0,-1,"ISOFLURAN",FC(F)OC(Cl)C(F)(F)F,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
121-57-3,VITIC,0,-1,"CERANIL,SULFANIFE,SULFANILT,SULFANALU,SUNILATEZ",Nc1ccc(cc1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
155164-60-6,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
104-40-5,EPA1,0,-1,,CCCCCCCCCc1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
37597-20-9,CCRIS,1,-1,,COc1cc2CCN(Cc2cc1OC)N=O,"SENG,D, MCCONNELL,B AND MOWER,HF, SYNTHESIS, CHARACTERIZATION ANDMUTAGENICITY OF 2-NITROSO-6,7-DIMETHOXYTETRAHYDROISOQUINOLINE, CANCER LETT.49(1):1-7, 1990"
6379-69-7,CCRIS,0,-1,,C\C=C\C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C24CO4,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
52101-49-2,CCRIS,1,-1,,CC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
599-07-5,CCRIS,0,-1,,CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993"
491-64-5,EPA1,1,-1,,COc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130-80-3,CCRIS,0,-1,"DIETHYLSD",CCC(=O)Oc1ccc(cc1)\C(=C(/CC)\c2ccc(OC(=O)CC)cc2)\CC,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
710-25-8,EPA1,1,-1,,NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124858-35-1,CCRIS,0,-1,"OPC-7251",CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O,"AWOGI,T, ITOH,T, SHIBAHARA,T, KANEKO,E AND TSUSHIMOTO,G, GENOTOXICITYSTUDIES OF(+/-)-9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXY-1-PIPERIDYL)-5-METHYL-1-OXO-1H,5H-BENZO[I,J]QUINOLIZINE-2-CARBOXYLIC ACID (OPC-7251), A SYNTHETIC ANTIBACTERIALAGENT, IYAKUHIN KENKYU 21(4):626-635, 1990"
111-02-4,EPA3,0,-1,,CC(=CCC\C(=C/CC\C(=C/CC\C=C(\C)/CC\C=C(\C)/CCC=C(C)C)\C)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
58-15-1,EPA3,1,-1,"ALLOPYRAB,AMINOPHEN,AMINOPASC,AMINOPHBU,AMINOPCIT,AMINOPHEC,AMINOPGEN,AMINOPGLU,AMINOPGUA,AMINOPHYD,AMPHYDSUL,AMINOPIBU,AMINOPLAC,AMINOPOXO,AMINOPPAC,AMINOPSAL,AMINOSBEN,AMINOPTHI,AMINOPHVA,CAUSYTH",CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
96-29-7,EPA3,1,-1,,CC\C(=N/O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
136-95-8,VITIC,0,-1,,Nc1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4813-50-7,CCRIS,1,-1,,CCCCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
24777-14-8,EPA1,1,-1,,COc1cc(ccc1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
396-01-0,VITIC,0,-1,"TRIAMTERE,TRIAMTHCL",Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
585-08-0,CCRIS,1,-1,,O1C2C1c3ccccc3c4ccccc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
NOCAS_M94,EPA1,1,-1,,C[C@@H]1[C@H](O)CCC2=CC(=O)[C@]3(O[C@H]3[C@@]12C)[C@H]4O[C@H]4CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89415-69-0,EPA1,1,-1,,BrCCOC(=O)C(=O)OCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30461-65-5,EPA1,1,-1,,Oc1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
48134-75-4,EPA1,0,-1,"MPP",C[n+]1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118-79-6,VITIC,0,-1,"BITRIBROM,TRIBRPHEN",Oc1c(Br)cc(Br)cc1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73536-69-3,EPA1,0,-1,,COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150446-00-7,CCRIS,1,-1,,Cc1c(\C=N\OCc2cccc(c2)[N+](=O)[O-])c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
4514-19-6,EPA1,1,-1,,Cc1cc2c3ccccc3cc4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
280-57-9,EPA1,0,-1,"DR9503295",C1CN2CCN1CC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
458-37-7,EPA1,0,-1,"CURCUMIN",COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7576-88-7,EPA1,1,-1,,Cc1nc2ccc(N)cc2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M376,EPA1,0,-1,,Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106532-77-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)\N=C\2/SN(C(=O)c3cccc(c3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
532-82-1,VITIC,1,-1,"CHRYSOIDI,CHRYSODCI,CHRYSOIHI,CHRYSOTCY",Nc1ccc(N=Nc2ccccc2)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M326,EPA1,0,-1,,C[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
40809-41-4,CCRIS,0,-1,,CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
2148-31-4,CCRIS,1,-1,,CC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)O,"VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHARMACOL. 36(17):2741-2748,1987"
106-63-8,VITIC,0,-1,,CC(C)COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
345667-60-9,CCRIS,1,-1,,CCc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001"
606-22-4,CCRIS,1,-1,,Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
75-99-0,EPA1,0,-1,"DALAPON",CC(Cl)(Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133-07-3,EPA1,1,-1,"FOLPET",ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147-24-0,VITIC,0,-1,"BIETANAUT,DIMENHYDR,DIPHENHYD,DIPHENACF,DIPHENHYA,DIPHENCAR,DIPHENHCI,DIPHHYHCL,DIPHENHLS,DIPHENHSA",CN(C)CCOC(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
219-08-9,EPA3,1,-1,,C1C=Cc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
16430-32-3,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3121-61-7,VITIC,0,-1,,COCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
35282-68-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-18-6,VITIC,0,-1,"ALLYALCO",OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4901-51-3,VITIC,0,-1,,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
121-60-8,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
84434-42-4,EPA1,1,-1,,Cc1c(N)ccc(N=Nc2ccccc2)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-24-0,CCRIS,1,-1,,BrCCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
75-04-7,VITIC,0,-1,"ETHYLAMIN,JM-64",CCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-07-3,VITIC,1,-1,"CLETHANO2",OCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112-53-8,EPA1,0,-1,"DODECANOL",CCCCCCCCCCCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1785-51-9,EPA1,1,-1,,O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149418-41-7,CCRIS,1,-1,,BrC1=C(Br)C(=O)OC1,"LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994"
634-93-5,VITIC,0,-1,,Nc1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
191-30-0,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-96-3,VITIC,0,-1,,CC(C)CNCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88741-67-7,EPA1,1,-1,,COc1ccc2C(=O)c3c(O)c(OC)cc4ccnc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61-82-5,EPA1,0,-1,"AMITROLE",Nc1nc[nH]n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25413-02-9,CCRIS,1,-1,,CCOC(=O)CNC(=O)C(C)Br,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
145531-22-2,CCRIS,1,-1,,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
74367-78-5,CCRIS,1,-1,,[O-][N+](=O)c1cc(CCl)cc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
NOCAS_M188,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN[C@H](C)c7ccccc7,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7756-96-9,VITIC,0,-1,,CCCCOC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16354-50-0,EPA1,0,-1,,CCc1c2ccccc2c(C)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93673-32-6,CCRIS,1,-1,,C1C2=C3C=CC=CC3=CC4=C5OC5=C(C24)c6ccccc16,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
2998-23-4,EPA1,0,-1,,CCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
926-06-7,EPA1,1,-1,,CC(C)OS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2422-79-9,EPA1,1,-1,,Cc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86853-97-6,EPA1,1,-1,,O=C1c2ccc3ccccc3c2c4c1ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59405-31-1,CCRIS,0,-1,,OS(=O)(=O)CNc1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
477-73-6,EPA1,1,-1,"SAFRANINO",Cc1cc2nc3cc(C)c(N)cc3[n+](c4ccccc4)c2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69-09-0,VITIC,0,-1,"CHLORPROM,CHLPROHIB,CHLOPRHCL,CHLORPMAL",CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M393,EPA1,0,-1,,COC(=C1[C@@H](C(=C(COC(=O)N)N=C1C)C(=O)OC(C)C)c2cccc(Cl)c2Cl)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16238-56-5,VITIC,1,-1,,Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61788-44-1,CCRIS,0,-1,,C(=C\c1cccc(\C=C\c2ccccc2)c1)/c3ccccc3,"YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991"
17024-19-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccccc3c2c1,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
96287-03-5,EPA1,1,-1,,Cc1cccn2c1nc3c(C)c(N)cnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71422-67-8,EPA1,0,-1,"CGA112913",Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M419,EPA1,0,-1,,CCCCCCCCCCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114414-79-8,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4ccccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
3697-24-3,EPA1,1,-1,,Cc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
844-26-8,EPA1,1,-1,"BITHIONOL",Oc1c(Cl)cc(Cl)cc1S(=O)c2cc(Cl)cc(Cl)c2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14160-38-4,EPA1,1,-1,,CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2444-36-2,EPA1,0,-1,,OC(=O)Cc1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26266-68-2,VITIC,0,-1,,CCC(CCC=C)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1698-60-8,VITIC,0,-1,,NC1=C(Cl)C(=O)N(N=C1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
20830-81-3,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
67464-46-4,CCRIS,1,-1,,N1C2C1c3ccccc3c4ccccc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
NOCAS_M125,EPA1,1,-1,,O1[C@@H]2[C@H]1c3c4ccccc4cc5c6ccccc6cc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60-93-5,EPA1,0,-1,"BENZYLPQU,QUININE,QUININCS3,QUININASP,QUININCIN,QUININEHI,QUININFOR,QUININGEN,QUININGLP,QUININGSA,QUININHBR,QUININHCL,QUININOXC,QUININSAL,QUINSALSA,QUININSMA,QUININIBI,QUININSUL",COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91687-67-1,CCRIS,1,-1,,CC(Br)C(=O)NCc1ccc(Cl)cc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
70955-02-1,CCRIS,0,-1,,NNC(=O)CNc1ccc2ccccc2c1,"RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985"
138542-40-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
105427-01-8,CCRIS,1,-1,,CC1(CO1)C(=O)Nc2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
66-22-8,EPA2,0,-1,"URACIL",Oc1ccnc(O)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
162050-11-5,CCRIS,0,-1,,COC(=O)C1O\C(=N/O)\C(=C1Cl)Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
97546-74-2,CCRIS,0,-1,,CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)[N+]1=O,"SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992"
88492-34-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
17528-53-9,EPA1,1,-1,,OC(=O)COc1ccc(cc1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103616-17-7,CCRIS,0,-1,,OC(=O)C1=C(O)C(=O)C=CO1,"GAVA,C, PERAZZOLO,M, ZENTILIN,L, LEVIS,AG, CORAIN,B, BOMBI,GG,PALUMBO,M AND ZATTA,P, GENOTOXIC POTENTIALITY AND DNA-BINDING PROPERTIES OFACETYLACETONE, MALTOL, AND THEIR ALUMINUM(III) ADN CHROMIUM(III) NEUTRALCOMPLEXES, TOXICOL. ENVIRON. CHEM. 22(1-4):149-57, 1989"
602-01-7,CCRIS,1,-1,,Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
128753-91-3,CCRIS,1,-1,,CC(=O)Oc1ccc2OC3(C)OOC3(C)c2c1,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
107097-80-3,CCRIS,0,-1,"LOXIGLUMI",CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,"BABA,K, DAIGO,H AND SATO,Y, MUTAGENICITY STUDY ON CR1505, YAKURI TOCHIRYO 25(11):2665-2676, 1997"
30418-53-2,EPA2,0,-1,,C=CC(=O)c1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
469-83-0,CCRIS,0,-1,,C[C@@]12CCc3occc3C1CC[C@@]45CC(CCC24)C(O)(CO)C5,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
65847-03-2,EPA1,0,-1,,COc1c2ccoc2nc3c(O)c4OCOc4c(CC=C(C)C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
696-54-8,CCRIS,0,-1,,O\N=C\c1ccncc1,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
33979-15-6,CCRIS,1,-1,,CC1\C=C(\C=C)/C(=O)OC2CC[N+]3(C)CC=C(COC(=O)C1(C)OC(=O)C)C23O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
142-84-7,VITIC,0,-1,,CCCNCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M37,EPA1,1,-1,,N[C@H](CCC(=O)N[C@H](CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33203-82-6,EPA1,1,-1,,CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109143-20-6,CCRIS,1,-1,,COc1ccc(N(CCCl)CCCl)c2cc(oc12)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
124617-85-2,CCRIS,1,-1,,CCCCCCCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
6795-16-0,CCRIS,0,-1,,COc1cc2OC3OCCC3c2c4Oc5cccc(O)c5C(=O)c14,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
531-85-1,VITIC,1,-1,"BENZIDINE",Nc1ccc(cc1)c2ccc(N)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
625-86-5,VITIC,0,-1,,Cc1oc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16339-05-2,EPA3,1,-1,,CCCCCN(CCCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98046-72-1,EPA1,1,-1,,Cc1cccn2c1nc3c(C)c(NO)cnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
303-47-9,EPA3,0,-1,,C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
97606-15-0,CCRIS,1,-1,,N1C2C1c3cscc3c4cscc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
NOCAS_M191,EPA1,1,-1,,Clc1ccc(CC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134959-60-7,CCRIS,0,-1,,Cc1ccc(\N=C\c2cccc3cccnc23)c(c1)C(=O)O,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
121-69-7,VITIC,0,-1,,CN(C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
253-73-6,CCRIS,0,-1,,c1cnc2cnncc2c1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
96-26-4,VITIC,1,-1,"DIOHACETO",OCC(=O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-21-0,VITIC,0,-1,"TEREPHTHA",OC(=O)c1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
20927-95-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2oc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
553-24-2,EPA3,1,-1,"NEUTRALRE",CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
114020-51-8,CCRIS,1,-1,,COc1cccc2c1CC(c3ccc4OCOc4c23)[N+](=O)[O-],"CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987"
528-75-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(C=O)c(c1)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
6217-19-2,VITIC,1,-1,,CCN(CC)c1ccc(cc1)[N+]#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
121-14-2,EPA2,1,-1,,Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
1912-24-9,VITIC,0,-1,"ATRAZINE",CCNc1nc(Cl)nc(NC(C)C)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
162022-91-5,CCRIS,0,-1,,COc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
NOCAS_M308,EPA1,0,-1,,N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69658-91-9,EPA2,0,-1,,CN(N=O)c1cccnc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
101-72-4,VITIC,0,-1,,CC(C)Nc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
151910-75-7,CCRIS,0,-1,,OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c5ccccc45)C1O,"PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXICOL.7(1):89-97, 1994"
4399-80-8,CCRIS,0,-1,,CC1(C)CC(C(=O)N)C(C)(C)N1O,"GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992"
159092-69-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3ccc(cc23)[N+](=O)[O-])c1,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
127-90-2,CCRIS,1,-1,,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,"MORI,Y, HASEGAWA,K, UTSUNOMIYA,A, SETSUDA,S, GOTO,S, ONODERA,S ANDMATSUSHITA,H, AMES MUTAGENICITY OF PYRETHROID PESTICIDES (TETRAMETHRIN,PERMETHRIN, EMPENTHRIN, AND ALLETHRIN) AND1,1'-OXYBIS[2,3,3,3-TETRACHLOROPROPANE] AS A SYNERGIST, KANKYO HEN'IGEN KENKYU20(1):29-33, 1998"
1222-98-6,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
194-03-6,EPA1,1,-1,,c1cc2ccc3cccc4ncc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67411-86-3,EPA1,1,-1,,OCc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150446-03-0,CCRIS,1,-1,,Cc1c(\C=N\OCc2ccccc2)c3cc(ccc3n1Cc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
92-06-8,EPA1,0,-1,,c1ccc(cc1)c2cccc(c2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-72-5,CCRIS,0,-1,,CCNCCN,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
130942-88-0,CCRIS,1,-1,,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccccc13,"SURH,YJ, BLOMQUIST,JC,"
113163-24-9,CCRIS,1,-1,,C1Cc2ccc3cccnc3c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
2045-52-5,VITIC,0,-1,"PHENBENZA",CN(C)CCN(Cc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112-92-5,VITIC,0,-1,"CETOSTEAR,STEARYLOL",CCCCCCCCCCCCCCCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
187585-11-1,CCRIS,1,-1,,COc1ccc(cc1N)C2=C(N)C(=O)c3ccccc3O2,"BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998"
6807-96-1,EPA3,1,-1,,Oc1cc(O)c2C(=O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3C(=O)c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98499-61-7,CCRIS,0,-1,,CSCNc1ccccc1C(=O)C,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
531-75-9,CCRIS,0,-1,"ESCULIN",OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
117-79-3,VITIC,1,-1,"DR0038062",Nc1ccc2C(=O)c3ccccc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-30-6,VITIC,0,-1,,CS(=O)(=O)c1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118244-44-3,CCRIS,0,1,,CC(=CCC\C(=C\CC\C(=C\C(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)\C)\C)C,"OTSUKA,M, AJIMI,S, KAJIWARA,Y, OGURA,S, KAKIMOTO,K, INAI,T, TANAKA,HAND OHUCHIDA,A, MUTAGENICITY STUDIES OF PREDNISOLONE FARNESYLATE (PNF), J.TOXICOL. SCI. 17(3):269-281, 1992"
27729-95-9,EPA1,1,-1,,COc1ccc(cc1)[C@H]2O[C@@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
384-22-5,VITIC,0,-1,,[O-][N+](=O)c1ccccc1C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16650-32-1,EPA1,1,-1,,Fc1ccc(F)c2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24167-40-6,EPA3,1,-1,"IA-4",CCN(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
129665-16-3,CCRIS,1,-1,,[O-][n+]1c2ccccc2c3ccc4cccc5ccc1c3c45,"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
128669-18-1,CCRIS,0,-1,,CN1C=CN(CCOCC#C)C1\C=N\O,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-(2'-PROPARGYLOXYMETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-381:TOXICOLOGYSER-237, JULY 1989"
105708-73-4,CCRIS,1,-1,,CC(=O)OCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
6795-27-3,CCRIS,1,-1,,CC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
NOCAS_M153,EPA1,1,-1,,Cl[C@@H]1CN(C[C@H]1Cl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2243-62-1,VITIC,1,-1,,Nc1cccc2c(N)cccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
14919-77-8,CCRIS,1,-1,"BENSERAZI,BENSERHCL",NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
611-23-4,EPA1,1,-1,,Cc1ccccc1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60877-91-0,CCRIS,1,-1,,Oc1cccc(\C=N\c2snc3ccccc23)c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
835-71-2,EPA1,0,-1,,Cc1ccc(cc1)c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14204-98-9,CCRIS,0,-1,,CNc1ccc2ncccc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
16169-16-7,CCRIS,1,-1,,ONc1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
122-80-5,VITIC,1,-1,,CC(=O)Nc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
716-53-0,EPA1,1,-1,,Clc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M295,EPA1,1,-1,,CCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85-98-3,VITIC,0,-1,,CCN(C(=O)N(CC)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128-37-0,VITIC,0,-1,"BHT",Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58-19-5,CCRIS,0,1,,CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC23)CC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
NOCAS_M559,EPA1,0,-1,,CC[C@@H](C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62573-57-3,EPA3,1,-1,,CCC(CC)c1cccc(OC(=O)N(C)N=O)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
147974-61-6,CCRIS,1,-1,,CC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)C)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
97-18-7,VITIC,0,-1,"BITHIONO,BITIONOLA",Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25413-64-3,EPA3,1,-1,,CCCCN(CCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116169-87-0,EPA1,1,-1,,Cn1ccnc1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130536-37-7,CCRIS,0,-1,,O1C2C=Cc3ncccc3C12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
3688-79-7,EPA3,1,-1,,COc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
35945-34-7,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
57-92-1,CCRIS,1,-1,,CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O,"DEFLORA,S, CAMOIRANO,A, ZANACCHI,P AND BENNICELLI,C, MUTAGENICITYTESTING WITH SALMONELLA TYPHIMURIUM STRAINS TA97 AND TA102 OF 30 DNA-DAMAGINGCOMPOUNDS, NEGATIVE WITH OTHER SALMONELLA STRAINS, MUTAT. RES. 134(2-3):159-165,1984"
26093-31-2,EPA1,0,-1,,CC1=CC(=O)Oc2cc(N)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95331-48-9,EPA1,1,-1,,CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90243-66-6,CCRIS,0,-1,,CC1SCC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N,"IWAKURA,K, TAMURA,H, YAMASHITA,Y, KITAYAMA,E, HAMASU,Y, NAGASAWA,H,WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF MONTIRELIN HYDRATE (NS-3), J.TOXICOL. SCI. 20(SUPPL. 2):325-334, 1995"
3366-61-8,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
834-28-6,VITIC,0,-1,,NC(=N)N=C(N)NCCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1155-38-0,CCRIS,1,-1,,Cc1c2C3OC3c4ccccc4c2cc5ccccc15,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
132172-57-7,CCRIS,1,-1,,OC1C=Cc2c(C1O)c3cc4ccccc4cc3c5ccccc25,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
NOCAS_M486,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18024-11-8,EPA1,1,-1,,Cc1ccc(C)c2c1c3ccccc3n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36099-26-0,EPA3,1,-1,,C1O[C@@H]1c2ccc(cc2)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
527-17-3,EPA1,0,-1,"DUROQUINO",CC1=C(C)C(=O)C(=C(C)C1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-42-3,VITIC,0,-1,"POLYXYLEN.XYLENE",Cc1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146-22-5,CCRIS,0,-1,"NITRAZPAM",[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
6325-54-8,EPA1,1,-1,,ClCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
498-02-2,EPA1,0,-1,"ACETOVANI",COc1cc(ccc1O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-87-4,VITIC,0,-1,,Cc1ccc(C)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13345-62-5,EPA1,1,-1,,Cc1c2ccccc2c(CCl)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
314084-63-4,CCRIS,0,-1,,CCc1cc(cc(CC)c1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
121625-58-9,CCRIS,1,-1,,CC1=CC2CCCCC2c3ccccc13,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
110044-40-1,CCRIS,0,-1,,Cc1cc2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,"AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070,1986"
71-23-8,EPA1,0,-1,"DR9500408,PROPANOL,PROALCHCL",CCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2798-25-6,EPA1,1,-1,"BELLIDIFO",COc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99-09-2,VITIC,1,-1,,Nc1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16757-81-6,EPA1,1,-1,,Cc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
11042-64-1,CCRIS,0,1,,COc1cc(\C=C\C(=O)OC2CCC34CC35CCC6(C)C(CCC6(C)C5CCC4C2(C)C)C(C)CCC=C(C)C)ccc1O,"TSUSHIMOTO,G, SHIBAHARA,T, AWOGI,T, KANEKO,E, SUTOU,S, YAMAMOTO,K ANDSHIRAKAWA, H, DNA-DAMAGING, MUTAGENIC, CLASTOGENIC AND CELL-CELL COMMUNICATIONINHIBITORY PROPERTIES OF GAMMA-ORYZANOL, J. TOXICOL. SCI. 16(4):191-202,1991"
7319-59-7,CCRIS,1,-1,,CC(=O)OC1Cc2c(C)ccc3cc4c(ccc5ccccc45)c1c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
NOCAS_M186,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@@H](O)[C@@H](C)NC(=O)[C@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCN=C(N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22181-94-8,EPA1,0,-1,"BUTOCIN",CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M412,EPA1,0,-1,,CCCCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70-34-8,VITIC,1,-1,"FDNB",[O-][N+](=O)c1ccc(F)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5381-79-3,CCRIS,1,-1,,Cn1cnc2ccc(cc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
57541-73-8,EPA3,1,-1,,Br[C@H]1CCN(C[C@@H]1Br)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
67019-20-9,CCRIS,0,-1,,CCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
86-42-0,EPA1,0,-1,"AMODIAQUI,AMODIAHCL",CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69686-05-1,EPA3,1,-1,,C[C@H]1O[C@@H](Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
67-66-3,VITIC,0,-1,"CHLOROFOR",ClC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
142713-63-1,CCRIS,1,-1,,COc1ccc(CNC(=O)C(C)Br)cc1,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
477-30-5,CCRIS,0,-1,"DEMECOLCI,DEMECOHCL",CNC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
118-74-1,VITIC,0,-1,"HEXACLBEN",Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67587-52-4,CCRIS,1,-1,,OC1CN(CCO1)N=O,"HECHT,SS, N-NITROSO-2-HYDROXYMORPHOLINE, A MUTAGENIC METABOLITE OF N-NITROSODIETHANOLAMINE, CARCINOGENESIS 5(12):1745-1747, 1984"
6943-00-6,EPA1,0,-1,,Clc1ccc(cc1)N2C(=O)CCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
220168-45-6,CCRIS,1,-1,,Clc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
6483-86-9,EPA1,1,-1,,OS(=O)(=O)c1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10087-89-5,EPA1,1,-1,"ENPROMATE",O=C(NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10387-13-0,EPA1,1,-1,,ClCc1c2ccccc2c(CCl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55380-34-2,EPA3,1,-1,,C[C@@H]1CN(C[C@H](C)N1N=O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98-46-4,VITIC,0,-1,,[O-][N+](=O)c1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111955-22-7,CCRIS,1,-1,,OC1COC(NCCc2c[nH]c3ccccc23)C(O)C1O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
327-97-9,EPA3,0,-1,,O[C@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116-66-5,EPA1,0,-1,,Cc1c(cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133960-22-2,CCRIS,0,-1,,COC(=O)c1oc(N(O)C(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
NOCAS_M235,EPA1,1,-1,,O[C@H]1CO[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
484-78-6,CCRIS,0,-1,"HOKYNURE3",NC(CC(=O)c1cccc(O)c1N)C(=O)O,"HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991"
50-00-0,VITIC,1,-1,"FORMALDEH",C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56222-35-6,EPA3,1,-1,,O[C@@H]1CCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
132-27-4,EPA2,0,-1,"PHPHENOL,LYSOVET",Oc1ccccc1c2ccccc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
18172-33-3,GENETOX,1,-1,,CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O,"MUTAT RES 25:187-196,1974"
107673-65-4,EPA1,1,-1,,[O-][N+](=O)C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24930-41-4,CCRIS,1,-1,,c1ccc2c(c1)nc3ccc4cccc5ccc2c3c45,"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
52021-61-1,EPA3,1,-1,,CC(=O)OCC[C@@H](C=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146795-26-8,CCRIS,1,-1,,COc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
116-31-4,EPA3,1,-1,,C\C(=C\C=O)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
115655-93-1,CCRIS,1,-1,,CC(=CCC[C@@](C)(O)[C@H]1CCC=CC1=O)C,"COMPADRE,CM, HUSSAIN,RA, LOPEZ DE COMPADRE,RL, PEZZUTO,JM ANDKINGHORN,AD, POTENTIAL SWEETENING AGENTS OF PLANT ORIGIN. 14. ANALYSIS OFSTRUCTURAL FEATURES RESPONSIBLE FOR THE SWEETNESS OF THE SESQUITERPENE,HERNANDULCIN, EXPERIENTIA 44(5):447-449, 1988"
43047-59-2,EPA3,1,-1,,CCN(CC)CCn1nc2ccc(CO)c3c4ccc(Cl)cc4Sc1c23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
94-45-1,VITIC,1,-1,,CCOc1ccc2nc(N)sc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1260-17-9,EPA3,1,-1,,Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1918-00-9,EPA1,0,-1,"DICAMBA",COc1c(Cl)ccc(Cl)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56980-94-0,CCRIS,0,-1,,CC(=O)c1cc(N)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
16423-68-0,EPA1,0,-1,,Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5ccccc45)c1I,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1468-95-7,EPA1,1,-1,,OCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-75-2,EPA1,0,-1,,CS(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2050-92-2,VITIC,0,-1,,CCCCCNCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146-56-5,EPA1,0,-1,"FLUPHENAZ,FLUPHEHCL,FLUPHEMAL",OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23043-62-1,EPA1,1,-1,,Nc1ccc2nc3ccccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7790-98-9,VITIC,0,-1,,[O-]Cl(=O)(=O)=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-55-5,CCRIS,0,-1,"TERPINEOA",CC1=CCC(CC1)C(C)(C)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
2226-96-2,EPA1,1,-1,,CC1(C)CC(O)CC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126370-99-8,CCRIS,1,-1,,COc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
154-41-6,VITIC,0,-1,"NORPSEPHE",C[C@@H](N)[C@@H](O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106-23-0,CCRIS,0,-1,"CITRONEAL",CC(CCC=C(C)C)CC=O,"GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998"
6850-22-2,CCRIS,1,-1,,Cn1cc2ccc(cc2n1)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
73936-27-3,EPA1,1,-1,,Fc1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117-84-0,VITIC,0,-1,,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17924-92-4,EPA3,0,-1,,C[C@H]1CCCC(=O)CCC\C=C/c2cc(O)cc(O)c2C(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
135-51-3,EPA1,0,-1,,Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89641-97-4,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cnsc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
852-20-0,CCRIS,0,-1,"OXINIDE",Oc1c(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],"YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985"
70021-99-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4ccccc4c5ccc1c2c35,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
139953-78-9,EPA1,1,-1,,COC(=O)c1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2746-81-8,EPA1,0,-1,"FLUPHEENA",CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96918-27-3,CCRIS,1,-1,,[O-][N+](=O)c1oc2cc3ccc4cccc5ccc(c2c1)c3c45,"QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986"
86831-65-4,EPA1,1,-1,,CCN(CC)N(O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6287-38-3,VITIC,0,-1,,Clc1ccc(C=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75965-74-1,CCRIS,1,-1,"R-7000",COc1ccc2c(ccc3oc(cc23)[N+](=O)[O-])c1,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
16339-07-4,GENETOX,1,-1,,CN1CCN(CC1)N=O,"MUTAT RES 48:121-130,1977"
34049-50-8,CCRIS,0,-1,,CNc1ccc(cc1)N=Nc2ccc(NC)cc2,"MORI,H, MORI,Y, SUGIE,S, YOSHIMI,N, TAKAHASHI,M, NII,H, YAMAZAKI,H,TOYOSHI,K AND WILLIAMS,GM, GENOTOXICITY OF A VARIETY OF AZOBENZENE ANDAMINOAZOBENZENE COMPOUNDS IN THE HEPATOCYTE/DNA REPAIR TEST AND THESALMONELLA/MUTAGENICITY TEST, CANCER RES. 46(4, PT. 1):1654-1658,1986"
6149-34-4,CCRIS,1,-1,,Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
94-81-5,EPA1,0,-1,,Cc1cc(Cl)ccc1OCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-80-5,VITIC,0,-1,"ETGLYETHY",CCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
632-79-1,VITIC,0,-1,,Brc1c(Br)c(Br)c2C(=O)OC(=O)c2c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94-52-0,EPA2,1,-1,,[O-][N+](=O)c1ccc2[nH]cnc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
552-89-6,GENETOX,1,-1,,[O-][N+](=O)c1ccccc1C=O,"MUTAT RES 168:69-240,1986"
99-96-7,CCRIS,0,-1,"PARABEN",OC(=O)c1ccc(O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
68-22-4,CCRIS,0,1,,CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
99-34-3,CCRIS,1,-1,,OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
24938-64-5,CCRIS,0,-1,,Nc1ccc(NC(=O)c2ccc(cc2)C(=O)O)cc1,"WENING,JV, MARQUARDT,H, KATZER,A, JUNGBLUTH,KH AND MARQUARDT,H,CYTOTOXICITY AND MUTAGENICITY OF KEVLAR: AN IN VITRO EVALUATION, BIOMATERIALS16(4):337-340, 1995"
6029-82-9,CCRIS,0,-1,,C\C=C(/C)\C(=O)OC1CCN2CC=C(CO)C12,"WEINER,ML, BATT,KJ, PUTMAN,DL, CURREN,RD AND YANG,LL, GENOTOXICITYEVALUATION OF LITHIUM HYPOCHLORITE, TOXICOLGY, 65(1-2):1-22, 1990"
79-01-6,VITIC,0,-1,"TRICLOROE",ClC=C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23245-64-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(cccc12)C#N,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
41069-00-5,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)[C@H]2O[C@@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67-48-1,EPA2,0,-1,"CHOLINE,CHOLINECL,CHOLINEIO,CHOLINESE",C[N+](C)(C)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
130796-74-6,CCRIS,0,-1,,OCC1OC(C(O)C1O)n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc23,"GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1(3):172-187,1991"
58430-01-6,EPA1,1,-1,,Cc1cc2nc3c(ccc4ccccc34)c(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-86-8,VITIC,0,-1,,CC(=CC=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2648-51-3,EPA1,1,-1,,ClC(=CC=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23703-14-2,CCRIS,1,-1,,C(C1CO1)c2ccc(cc2)c3ccccc3,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
NOCAS_M539,EPA1,0,-1,,CCCCCCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
11012-59-2,EPA1,0,-1,,C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(\C)/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118517-20-7,EPA1,1,1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4N(N5C(=O)c6ccccc6C5=O)[C@@]47C[C@H](CC[C@]7(C)[C@H]3CC[C@]12C)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-57-6,VITIC,0,-1,"MESALAZIN",Nc1ccc(O)c(c1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
603-34-9,VITIC,0,-1,,c1ccc(cc1)N(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57333-96-7,CCRIS,0,-1,,CC(C)C(O)CCC(C)C1CCC2\C(=C\C=C\3/CC(O)CC(O)C3=C)\CCCC12C,"KASAHARA,Y, SHINOMIYA,J, NAKAI,Y, KANESAKI,M, YAGI,K, SUZUKI,Y ANDMAKITA,T, TOXICITY STUDIES OF TV-02. 7. MUTAGENICITY STUDIES, YAKURI TO CHIRYO17(10):4773-4780, 1989"
824-69-1,EPA1,0,-1,,Oc1cc(Cl)c(O)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77-99-6,VITIC,0,-1,,CCC(CO)(CO)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4861-85-2,VITIC,0,-1,,CC(C)OC(=O)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104010-37-9,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4,"AARON,CS, YU,RL, HARBACH,PR, MAZUREK,JM, SWENSON,DH, KIRKLAND,D,MARSHALL,R AND MCENANEY,S, COMPARATIVE MUTAGENICITY TESTING OF CETIOFUR SODIUM:I. POSITIVE RESULTS IN IN VIVO CYTOGENETICS, MUTAT. RES. 345(1,2):27-35,1995"
7119-89-3,CCRIS,1,-1,,[O-][N+](=O)C(Cl)Cl,"SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999"
87-25-2,VITIC,0,-1,,CCOC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38915-58-1,EPA1,1,-1,,ClCCNCCCNc1c2ccccc2nc3c1ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
123442-39-7,CCRIS,0,-1,"HORTENSIN",COc1cc2OC(=C(O)C(=O)c2cc1OC)c3ccc(O)cc3,"CHULASIRI,M, BUNYAPRAPHATSARA,N AND MOONGKARNDI,P, MUTAGENICITY ANDANTIMUTAGENICITY OF FLAVONOIDS EXTRACTED FROM MILLINGTONIA HORTENSIS L., J.TOXICOL. SCI. 23(SUPPL. 2):224-228, 1998"
120-66-1,EPA3,1,-1,"ACETOLUIO",CC(=O)Nc1ccccc1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
143-67-9,CCRIS,0,-1,,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
110004-69-8,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccc(cc3nc4c(C)cccc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
17902-23-7,CCRIS,0,-1,"TEGAFUR,TEGAFURNA,TEGAFURUR",FC1=CN(C2CCCO2)C(=O)NC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
151-56-4,VITIC,1,-1,"AZIRIDINE",C1CN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
116355-84-1,CCRIS,0,-1,,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
92116-66-0,CCRIS,0,-1,,Cc1cnc2ccc3c(ncn3C)c2n1,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
134109-02-7,CCRIS,0,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(Cl)c2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
132-64-9,VITIC,0,-1,,o1c2ccccc2c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
874-60-2,EPA1,1,-1,,Cc1ccc(cc1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
123-75-1,EPA1,0,-1,"PYRROLIDI",C1CCNC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4075-79-0,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2085-88-3,CCRIS,1,-1,,CC1(CO1)c2ccccc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
1516-71-8,CCRIS,1,-1,,Cn1c(N=N#N)nc2c3ccccc3ccc12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
101821-43-6,CCRIS,0,-1,"313-40",NC(=N)c1ccc2c(N)c([nH]c2c1)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
NOCAS_M475,EPA1,0,-1,,O[C@H]1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64099-27-0,EPA1,1,-1,,COc1nsc2c(N)cccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
592-62-1,EPA3,0,-1,,CC(=O)OCN=[N+](C)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
187537-22-0,CCRIS,0,-1,,CC(=O)NCC(O)COc1cccc2ccccc12,"ONO,Y, WU,X, NODA,A, NODA,H, TAKEO,S, NASA,Y, ISAYAMA,Y, IMAI,M ANDSERA,N, BETA-ADRENOCEPTOR ANTAGONISTIC ACTIONS AND MUTAGENICITIES OF R(+)- ANDS(-)-ENANTIOMERS OF N-DESISOPROPYLPROPRANOLOL AND ITS N-ACETYL CONJUGATE, BIOL.PHARM. BULL. 20(1):61-65, 1997"
17075-03-5,EPA1,1,-1,,Nc1cc2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
463-04-7,VITIC,1,-1,,CCCCCON=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109-21-7,EPA1,0,-1,,CCCCOC(=O)CCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25013-16-5,VITIC,0,-1,,COc1ccc(O)cc1C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87185-24-8,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc(c2cc1[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
57409-54-8,CCRIS,0,-1,,CC(Br)(CO)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
3033-77-0,VITIC,1,-1,,C[N+](C)(C)CC1CO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128753-99-1,CCRIS,1,-1,,CC12OOC1(COC(=O)Nc3ccc(Cl)cc3)Oc4ccccc24,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
109-02-4,EPA1,0,-1,,CN1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39781-21-0,CCRIS,0,-1,,Cc1ccc(cc1C)N=Nc2c(O)ccc3ccccc23,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
58336-35-9,EPA1,1,-1,,O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
541-59-3,EPA1,1,-1,,O=C1NC(=O)C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103393-70-0,EPA1,1,-1,,ClCc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125369-79-1,CCRIS,1,-1,,Clc1ccc(cc1)\C(=C\C=C\c2ccccc2)\C#N,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
2586-60-9,EPA1,1,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(N)ccc6cc(cc(O)c56)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
534-07-6,EPA1,1,-1,,ClCC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134308-13-7,CCRIS,0,-1,"TOLCAPONE",Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+](=O)[O-],"GOCKE,E, ALBERTINI,S, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITYSTUDY OF TOLCAPONE, YAKURI TO CHIRYO 24(SUPPL. 10):S1665-S1683, 1996"
1239-45-8,VITIC,1,-1,"HOMIDIUM,HOMIDCHLO",CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159092-74-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cc(c3ccccc3c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
502-65-8,CCRIS,0,-1,,CC(=CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)\C)\C)\C)C,"AIZAWA,K INAKUMA,T AND OSHIMA,S, ASSESSMENT OF THE MUTAGENICITY OFLYCOPENE BY THE AMES TEST, NIPPON NOGEI KAGAKU KAISHI 74(6):679-681,2000"
64808-48-6,EPA1,0,-1,"LOBENZARI,LOBENZANA",OC(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-73-6,EPA1,0,-1,"PHLOROGLU",Oc1cc(O)cc(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
72-14-0,VITIC,0,-1,"AGSULFATH,SULFATHIA,SULFATHNA",Nc1ccc(cc1)S(=O)(=O)Nc2nccs2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13164-04-0,CCRIS,1,-1,,CC(C)(O)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
2457-47-8,EPA1,0,-1,,Clc1cncc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100129-07-5,CCRIS,0,-1,,CC(Br)C(=O)N(C)Cc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
756-79-6,VITIC,0,-1,,COP(=O)(C)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67-64-1,VITIC,0,-1,"ACETONE",CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
31698-14-3,EPA1,0,-1,,OC[C@H]1O[C@H]2[C@@H](OC3=NC(=N)C=CN23)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60-24-2,EPA1,0,-1,"MERCAPETH",OCCS,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
736-31-2,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70786-65-1,EPA1,1,-1,,CC(=O)N(O)c1ccccc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64810-99-7,EPA1,1,-1,,OS(=O)(=O)Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M247,EPA1,1,-1,,CC(C)(C)OC(=O)[C@H](N)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16452-01-0,VITIC,1,-1,,COc1cc(N)ccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110520-17-7,EPA1,1,-1,,c1ccc2c(c1)c3ccccc3c4cc5cnccc5cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132663-51-5,CCRIS,0,-1,,CCC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
158729-22-7,CCRIS,0,-1,,Clc1ccccc1NS(=O)(=O)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
148193-30-0,EPA1,1,-1,,Nc1ccc2snc(Cl)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26921-17-5,CCRIS,0,-1,"L-714465",CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
106671-91-4,EPA1,1,-1,,Clc1ccc(cc1)c2nc3sccn3c2N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128753-94-6,CCRIS,0,-1,,OCC12OOC1(CO)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
NOCAS_M136,EPA1,1,-1,,CC[C@@H](C)NC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-65-1,VITIC,1,-1,"ANTHRAQUI",O=C1c2ccccc2C(=O)c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64201-63-4,EPA3,1,-1,,O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)C(=O)O)N(O)c2ccc(cc2)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
484-29-7,EPA1,1,-1,"DICTAMNIN",COc1c2ccoc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121010-10-4,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1ccccc1C2=CCCC2,"HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989"
4635-87-4,CCRIS,0,-1,,C\C=C\CC#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
41093-60-1,CCRIS,0,-1,,C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
74-96-4,VITIC,1,-1,"ETHYLBROM",CCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
10228-40-7,CCRIS,0,-1,,Cc1cc(O)c2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
NOCAS_M168,EPA1,1,-1,,C[C@@H](O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109875-47-0,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4cccc(c4)[N+](=O)[O-],"MATSUDA,A, OHARA,Y, KAKUTANI,T, NEGISHI,K, WATAYA,Y, HAYATSU,H ANDUEDA,T, 2-(P-NITROPHENYL)-2'-DEOXYADENOSINE, A NEW TYPE OF MUTAGENIC NUCLEOSIDE,NUCLEIC ACIDS RES. 18(7):1833-1838, 1990"
188699-57-2,VITIC,1,-1,,COc1nc2cccc(CBr)c2nc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
51938-12-6,EPA3,1,-1,,CCCN(CCCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
32066-79-8,EPA1,1,-1,,Cc1ccc(cc1)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23282-20-4,CCRIS,0,-1,,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
612-23-7,VITIC,1,-1,,[O-][N+](=O)c1ccccc1CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24385-10-2,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
166546-20-9,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(Cc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
624-83-9,VITIC,0,-1,"MEISOCYAN",CN=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64-69-7,EPA3,1,-1,"IODOACETA",OC(=O)CI,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
13345-21-6,EPA1,1,-1,,Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-97-8,VITIC,0,-1,"BUTANE",CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
161696-99-7,EPA1,1,-1,,CNc1ccc2nc(C)cnc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1488-21-7,CCRIS,1,-1,,C1CC23OC2(C1)C=CC=C3,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
135086-91-8,EPA1,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83-44-3,CCRIS,1,1,,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,"WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985"
92-66-0,VITIC,0,-1,,Brc1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
19331-27-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cl)nsc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
4298-16-2,EPA3,0,-1,"METHAMPHE",CN[C@@H](C)Cc1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99-99-0,VITIC,0,-1,"NITROTOLU",Cc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
173450-39-0,CCRIS,0,-1,,CCOCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCOCC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
25917-90-2,CCRIS,1,-1,,COc1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
2580-78-1,EPA3,1,-1,,Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
78-97-7,CCRIS,0,-1,,CC(O)C#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
98931-07-8,CCRIS,1,-1,,CC1CC2C(Cc3cn(CC=C)c4cccc2c34)N(C1)C#N,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
56183-12-1,CCRIS,0,-1,,OC1C(O)c2cccc3ccc4cccc1c4c23,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
3688-53-7,EPA1,1,-1,"FURYLFURA",NC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\c2occc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
127923-98-2,CCRIS,1,-1,,OC(C(O)C(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
50-70-4,EPA1,0,-1,"SORBITOL",OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119143-43-0,CCRIS,1,-1,,C1Cc2ccc3ncccc3c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
61203-01-8,EPA1,1,-1,,CC(=O)C(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
538-74-9,VITIC,0,-1,,C(SCc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
163275-62-5,CCRIS,0,-1,,Fc1cnc2c(c1)cc(F)c3ccccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
34424-65-2,CCRIS,1,-1,"HOPENTAL4",CC(O)\C=C\C=O,"MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985"
150446-02-9,CCRIS,0,-1,,Cc1c(\C=N\OCc2ccc(Cl)cc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
63019-40-9,EPA1,1,-1,,Oc1cccc2ccc3c4ccccc4ccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-18-0,EPA1,1,-1,,ClCCN(CCCl)[P@]1(=O)NCCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108670-79-7,CCRIS,0,-1,,CC\C=C\C=C\C=C\C=C\C=O,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
134-29-2,VITIC,1,-1,,COc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M93,EPA1,1,-1,,C[C@H]1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
145-49-3,EPA1,1,-1,,Nc1ccc(O)c2C(=O)c3c(N)ccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30095-63-7,CCRIS,0,-1,,CCC1(C)CO1,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
922-63-4,EPA1,1,-1,,CCC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60877-83-0,CCRIS,1,-1,,Oc1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
87-29-6,EPA2,0,-1,"CINNANTHR",Nc1ccccc1C(=O)OC\C=C\c2ccccc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
91-63-4,EPA1,1,-1,"QUINALDIN",Cc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124-48-1,VITIC,0,-1,,ClC(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91137-28-9,CCRIS,1,-1,,Cc1ccc2ccc(cc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
80909-78-0,CCRIS,0,-1,,CC1(CO1)c2ccc(Br)cc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
548-04-9,EPA1,0,-1,"HYPERICIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-18-9,VITIC,0,-1,"DIISOPRAM,DIPA-DCA,DIISPRHCL",CC(C)NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2016-88-8,VITIC,1,-1,"AMILORIDE,AMILORHCL",NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4403-61-6,EPA3,0,-1,,C\C=C(\C)/C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
27776-01-8,VITIC,0,-1,,Cc1ccc(Cc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98736-47-1,CCRIS,1,-1,,CN(Cc1cccc(Br)c1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
116505-02-3,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M464,EPA1,0,-1,,CCC[C@@H](O)[C@@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13114-72-2,VITIC,0,-1,,CNC(=O)N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M139,EPA1,1,-1,,C1C[C@@H]2O[C@@H]2C[C@@H]1[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-90-7,VITIC,0,-1,,Clc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97-32-5,VITIC,1,-1,,COc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81-20-9,CCRIS,0,-1,,Cc1cccc(C)c1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
133831-60-4,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6369-59-1,EPA2,1,-1,,Cc1cc(NOS(=O)(=O)O)ccc1N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
69-74-9,CCRIS,0,-1,,NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
4873-56-7,CCRIS,0,-1,,CC(C)COS(=O)(=O)c1ccc(C)cc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
112022-07-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Sc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55256-53-6,CCRIS,1,-1,,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
91-13-4,EPA1,0,-1,,BrCc1ccccc1CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119-36-8,EPA1,1,-1,"MESALICYL",COC(=O)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-52-1,CCRIS,1,-1,,BrCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
4238-71-5,EPA1,1,-1,"BENZYLIM1",C(c1ccccc1)n2ccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1464-53-5,CCRIS,1,-1,,CCC12OC1O2,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
67-03-8,EPA1,0,-1,"IODOTHIAM,THIAMINE,THIAMIHCL,THIAMTHCY,THIAMINMN",Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-89-5,CCRIS,0,-1,,CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
105802-11-7,EPA1,1,-1,,Cc1c(c2ccccc2c3ccc4ccccc4c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
494-90-6,VITIC,0,-1,"MENTHOFUR",CC1CCc2c(C)coc2C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
32828-84-5,EPA1,1,-1,,CN(C)C1Cc2cccc3cccc(C1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131841-09-3,CCRIS,0,-1,,COCCOCCOP1(NP(NP(N1)(OCCOCCOC)OCCOCCOC)(OCCOCCOC)OCCOCCOC)OCCOCCOC,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
99766-47-9,CCRIS,1,-1,,CCc1cccc(CC)c1N=O,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
118-55-8,VITIC,0,-1,"PHENYLSAL",Oc1ccccc1C(=O)Oc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118354-50-0,CCRIS,0,-1,,COc1ccc2C3OC3C4CCCCC4c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
NOCAS_M156,EPA1,1,-1,,CC[C@@H](O)\C=C\C=C\C=C\C=C\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
581-28-2,EPA1,1,-1,,Nc1ccc2nc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10184-51-7,EPA1,1,-1,,Cn1cnc2C(=N)[N+](=O)[CH-]Nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
394-68-3,EPA1,1,-1,,Fc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142044-41-5,CCRIS,0,-1,,OC1CC=Cc2cccnc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
115664-50-1,CCRIS,1,-1,,Oc1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988"
119584-53-1,EPA1,0,-1,,O=C(CN1C(=O)Sc2ccccc12)OCc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1795-83-1,CCRIS,0,-1,,CC(=O)N(O)c1ccccc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
20020-02-4,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2ccccc2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1805-02-3,EPA1,1,-1,,COc1ccc2c(c1)nc(N)n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110207-65-3,CCRIS,1,-1,,CCOC(=O)c1c2c(nn[n+]1[O-])c3ccccc3n2C,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
64188-64-3,CCRIS,1,-1,,C(N1C2C1c3ccccc3c4ccccc24)c5ccccc5,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
6051-98-5,EPA1,1,-1,,O=C1c2ccccc2c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1120-21-4,EPA1,0,-1,,CCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
611-53-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
56719-24-5,CCRIS,0,-1,,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1cc(Cl)ccc1Cl)\Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
73-03-0,CCRIS,1,-1,,Nc1ncnc2c1ncn2C3OC(CO)CC3O,"INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986"
93943-58-9,CCRIS,0,-1,,CC(CC1=C(COC1O)C=O)C2=CCC(C)(C)C2,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
NOCAS_M264,EPA1,1,-1,,OC[C@H](Cl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1609-47-8,EPA1,0,-1,"BAYCOVIN",CCOC(=O)OC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4816-14-2,CCRIS,0,-1,"98-202,DIAMIDINE",NC(=N)c1ccc(cc1)c2cc3ccc(cc3s2)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
6926-47-2,CCRIS,1,-1,,N#N=NC(c1ccccc1)c2ccccc2,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
108-50-9,EPA1,1,-1,,Cc1cncc(C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106532-70-1,CCRIS,1,-1,,CCCCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
NOCAS_M294,EPA1,1,-1,,FC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17372-87-1,EPA1,1,-1,,OC(=O)c1ccccc1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c(O)c(Br)cc24)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108319-06-8,CCRIS,1,-1,"TEMAFLOXA,TEMAFLHCL",CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,"MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993"
163275-66-9,CCRIS,1,-1,,Fc1cccc2c1ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
51-52-5,EPA3,0,-1,"PROPYLTHI",CCCc1cc(O)nc(S)n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
134998-79-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4CCCCc4c5cccc1c5c23,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
2416-94-6,VITIC,0,-1,,Cc1ccc(C)c(O)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
125701-97-5,CCRIS,1,-1,,COc1ccc(cc1)c2nc([nH]c2c3ccc(OC)cc3)c4ccc(C)cc4C,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
125974-01-8,EPA1,1,-1,,ClCC1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2277-92-1,EPA1,0,-1,"OXYCLOZAN",Oc1c(Cl)cc(Cl)cc1NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-92-0,VITIC,0,-1,"COAMIDE,COROAMIDE,FERAMID,NICOTINAM",NC(=O)c1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
151109-62-5,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4CCC(=O)c4cc(c23)C(F)(F)F)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-03-4,CCRIS,0,-1,,CCCCCCC(C\C=C\CCCCCCCC(=O)OC)OC(=O)C,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
563-12-2,EPA3,0,-1,"ETHION",CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
111-83-1,CCRIS,0,-1,,CCCCCCCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
57074-49-4,EPA3,1,-1,,CCO[C@@H]1C[C@@H]2[C@@H](C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@]2(C)[C@H](OCC)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3031-74-1,CCRIS,1,-1,,CCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
575-43-9,VITIC,0,-1,,Cc1ccc2c(C)cccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1152-48-3,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)\C=C\c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-64-0,CCRIS,0,-1,"SOMAN",CC(OP(=O)(C)F)C(C)(C)C,"GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988"
NOCAS_M345,EPA1,0,-1,,C[C@@H](CN1c2ccccc2Sc3ccccc13)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16306-16-4,EPA3,1,-1,,Oc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
60991-01-7,CCRIS,1,-1,,[O-][N+](=O)c1cccc(\C=N\c2snc3ccccc23)c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
139259-92-0,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Oc2ccccc2)cc1)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
76-15-3,VITIC,0,-1,,FC(F)(F)C(F)(F)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97389-17-8,EPA1,1,-1,,Cc1cnc2c(cc(C)c3c2nc(N)n3C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86854-01-5,CCRIS,0,-1,,O=C1c2c(ccc3ccccc23)c4ccc5ccccc5c14,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
92279-99-7,EPA1,1,-1,,COc1cccc2c(NCCCNCCCl)c3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
480-81-9,EPA1,1,-1,,C\C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6638-64-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(OC(=O)c3ccccc23)c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
298-81-7,VITIC,1,-1,"METHOXSAL,METHOXSBG",COc1c2OC(=O)C=Cc2cc3ccoc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
70-18-8,CCRIS,1,-1,,NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,"GLATT,H, MUTAGENICITY SPECTRA IN SALMONELLA TYPHIMURIUM STRAINS OFGLUTATHIONE, L-CYSTEINE AND ACTIVE OXYGEN SPECIES, MUTAGENESIS 4(3):221-227,1989"
933-75-5,VITIC,0,-1,,Oc1c(Cl)ccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63785-41-1,CCRIS,0,-1,,OS(=O)(=O)Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
NOCAS_M282,EPA1,1,-1,,C(Oc1cccc(OC[C@H]2CO2)c1)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133-49-3,VITIC,0,-1,,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M19,EPA1,1,-1,,O1[C@H]2C=Cc3cccnc3[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
530-75-6,EPA1,0,-1,"ACSALSALI",CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-38-6,VITIC,0,-1,,CCOP(=O)(CC)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-66-9,CCRIS,0,-1,,CC(C)(C)CC(C)(C)c1ccc(O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
13104-21-7,CCRIS,0,-1,,COP(=O)(OC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
137-17-7,VITIC,1,-1,,Cc1cc(C)c(N)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81-49-2,VITIC,1,-1,,Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M500,EPA1,0,-1,,CCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126-33-0,EPA1,0,-1,,O=S1(=O)CCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119613-62-6,CCRIS,1,-1,,CCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988"
94574-56-8,CCRIS,1,-1,,CC(=O)OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
69657-89-2,EPA3,1,-1,,CCc1ccccc1Nc2ccc(Nc3ccccc3CC)c4C(=O)c5c(O)ccc(O)c5C(=O)c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
28352-32-1,CCRIS,0,-1,,C1CCC2C(C1)C3OC3c4ccccc24,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
522-19-0,EPA1,1,-1,"DR0007562",COc1cc(OC)c2nc3occc3c(OC)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18028-56-3,CCRIS,1,-1,,Cc1ccc2[nH]c3c(C)ccc(C)c3c2c1,"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
6441-91-4,CCRIS,0,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O,"KAUR,A, SANDHU,RS AND GROVER,IS, SCREENING OF AZO DYES FORMUTAGENICITY WITH AMES/SALMONELLA ASSAY, ENVIRON. MOL. MUTAGEN. 22(3):188-190,1993"
3058-37-5,EPA1,1,-1,,CN=NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-79-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cccc(c3cc(c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
101-77-9,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
124-09-4,VITIC,0,-1,"DIAMHEX16,DR9803838,DR9701212,DR9702486",NCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3029-19-4,EPA1,1,-1,,O=Cc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-57-9,VITIC,0,-1,"ALLYLTHIO,ALLYLTHIE",NC(=S)NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55256-57-0,CCRIS,1,-1,,CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4C5C=COC5Oc4cc3Oc12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
1030-27-9,CCRIS,0,-1,,CN(C)c1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
17526-17-9,EPA1,1,-1,,CCOCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M533,EPA1,0,-1,,CCO[P@](=O)(NC(C)C)Oc1ccc(SC)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98601-02-6,CCRIS,1,-1,,Cc1cc2c(O)cccc2c3cc4C(O)C(O)C=Cc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
885-11-0,EPA1,1,-1,"NITROSOPH",CN1N(C(=O)C(=C1C)N=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5234-68-4,EPA1,0,-1,"CARBOXIN",CC1=C(SCCO1)C(=O)Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
823-40-5,VITIC,1,-1,,Cc1c(N)cccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120042-13-9,CCRIS,1,-1,,CC(N)(CN=[N+]=[N-])C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
66552-77-0,EPA1,1,-1,,Cc1cc2c(C)c3ccccc3c(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5557-27-7,EPA1,1,-1,,COc1cc(OC)c2C(=O)c3c(O)ccc(OC)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
434-07-1,EPA1,0,1,,C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=C(C[C@]4(C)[C@H]3CC[C@]12C)C=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3179-90-6,VITIC,1,-1,,OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117929-14-3,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cccc4ccc(c1)c2c34,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
56856-83-8,EPA1,1,-1,,CN(COC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68162-37-8,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
13810-83-8,EPA3,0,-1,,OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
134959-55-0,CCRIS,0,-1,,O=C(OCc1ccccc1)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
138580-48-0,EPA1,1,-1,,CN1CCN(CC1)C2=CC(=O)c3[nH]c(C)c4c5ccccc5nc4c3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M30,EPA1,1,-1,,O1[C@@H]2C=CC=C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2922-83-0,CCRIS,0,-1,"KYNURENIN",NC(CC(=O)c1ccccc1N)C(=O)O,"HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991"
57-68-1,VITIC,0,-1,"SULFADIMI,SULFDIMNA",Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
212-54-4,EPA1,1,-1,,C1c2ccccc2c3ccc4ccc5ccccc5c4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-59-8,VITIC,1,-1,"NAPHTHABE",Nc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
613-47-8,EPA1,1,-1,,ONc1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
199536-82-8,CCRIS,1,-1,,ClC1=C(COC1=O)C(Br)Br,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
99-76-3,EPA1,0,-1,"MEPARABEN,MEPARABNA",COC(=O)c1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27451-21-4,EPA1,0,-1,,CC(=O)N(O)c1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-92-2,VITIC,0,-1,"DIBUTYLAM",CCCCNCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
62641-68-3,EPA3,1,-1,,CCOC(=O)N(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
173450-36-7,CCRIS,0,-1,,CCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
135-19-3,VITIC,0,-1,"NAPHTHOLB,NAPHTHBBI",Oc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87-82-1,VITIC,0,-1,,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91549-71-2,CCRIS,0,-1,,CN(C)CCNC(=O)c1ccc2c(N)c3ccccc3nc2c1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
57471-01-9,CCRIS,0,-1,,CC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
19111-89-8,EPA3,0,-1,,CN(C)C(N(C)C)(c1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
144-82-1,VITIC,0,-1,"SULFAMETI,SULFAMEOL",Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
580-20-1,EPA1,0,-1,,Oc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M467,EPA1,0,-1,,CC(C)(Oc1ccc(cc1)[C@H]2CCCc3ccccc23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91379-15-6,CCRIS,1,-1,,CCCC\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
6217-22-7,EPA1,0,-1,,O=C1C(=O)c2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55984-51-5,EPA1,1,-1,,CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26444-49-5,VITIC,0,-1,,Cc1cccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6926-44-9,EPA1,1,-1,,[N-]=[N+]=NCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1211-40-1,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112022-10-3,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
144-83-2,VITIC,0,-1,"SULFAPYCA,SULPYRIDI,SULFAPYAL,SULFAPYNA",Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2122-77-2,EPA1,0,-1,,OCCOc1cc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-21-8,VITIC,1,-1,"ETHYLENEO",C1CO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
84174-22-1,EPA1,1,-1,,CN(Cc1ccc(Cl)cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
152-18-1,EPA1,0,-1,,COP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83-46-5,VITIC,0,1,,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94740-40-6,EPA1,1,-1,,CC(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50656-61-6,CCRIS,0,-1,,CC1C=C(C=O)C(=CC2CC(C)(C)CC12)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
124390-37-0,CCRIS,1,-1,,Cc1cc2ccccc2c3cc(c4ccccc4c13)[N+](=O)[O-],"EL-BAYOUMY,K, SHIUE,GH, AMIN,S AND HECHT,SS, THE EFFECTS OF BAY-REGIONMETHYL SUBSTITUTION ON 6-NITROCHRYSENE MUTAGENICITY IN SALMONELLA TYPHIMURIUMAND TUMORIGENICITY IN NEWBORN MICE, CARCINOGENESIS (LONDON) 10(9):1685-9,1989"
126370-98-7,CCRIS,1,-1,,COc1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
128-39-2,VITIC,0,-1,"DR9901556",CC(C)(C)c1cccc(c1O)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
14628-90-1,CCRIS,1,-1,,COC1=CC=C(C=CC1=O)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
23355-97-7,CCRIS,0,-1,,C[C@@H]1O[C@H]1c2ccccc2,"KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993"
1214-39-7,CCRIS,0,-1,"DR9808141",C(Nc1[nH]cnc2ncnc12)c3ccccc3,"PAVLICA,M, PAPES,D, FRANEKIC,J AND NAGY,B, EFFECTS OF BENZYLADENINE ONPROKARYOTIC AND EUKARYOTIC CELLS, MUTAT. RES. 281(4):277-282, 1992"
38861-78-8,VITIC,0,-1,,CC(C)Cc1ccc(cc1)C(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61477-96-1,CCRIS,0,-1,,CCN1CCN(C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O,"OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994"
98911-08-1,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
525-64-4,EPA1,1,-1,,Nc1ccc2c(Cc3cc(N)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53693-68-8,CCRIS,0,-1,,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(cc4)N(CC)CC,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
80115-73-7,EPA1,1,-1,,CCC(=O)N(O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79560-36-4,CCRIS,1,-1,,COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
36193-75-6,EPA3,1,-1,,Nc1cnc2ccc3ccccc3c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
55-55-0,VITIC,1,-1,,CNc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
142-83-6,EPA3,1,-1,,C\C=C/C=C\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
524-42-5,EPA1,1,-1,"NAPHQUI12",O=C1C=Cc2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132832-26-9,CCRIS,1,-1,,OC1C2OC2c3cc4c5ccccc5c6ccccc6c4cc3C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
NOCAS_M535,EPA1,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1NC(=O)C)C(=O)N)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2314-61-6,EPA1,0,-1,,S=C1SC=C(S1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71-43-2,VITIC,0,-1,"BENZENE",c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4938-72-1,VITIC,0,-1,,CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
933-78-8,VITIC,0,-1,,Oc1cc(Cl)cc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105553-32-0,CCRIS,1,-1,,CN(N=O)N(C(=O)\C(=N/O)\C(=O)C)c1ccccc1,"OHTA,T, ASABE,Y AND TAKITANI,S, IDENTIFICATION OF MUTAGENICNITROSATION PRODUCTS OF ANTIPYRINE AND EVALUATION OF THEIR FORMATION UNDERSTOMACH CONDITIONS, CHEM. PHARM. BULL. 34(9):3866-3872, 1986"
55-38-9,EPA2,0,-1,"FENTHION",COP(=S)(OC)Oc1ccc(SC)c(C)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
7493-63-2,VITIC,0,-1,,Nc1ccccc1C(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
520-26-3,CCRIS,0,-1,,COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
NOCAS_M392,EPA1,0,-1,,C=C[C@H]1CCC=CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16804-85-6,CCRIS,1,-1,,C1CCC2C(C1)C=Cc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
1088-56-8,EPA1,1,-1,"LUMIFLAVI",CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M472,EPA1,0,-1,,NC(=O)CN1C[C@H](O)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-94-1,VITIC,0,-1,"GLUTARATE",OC(=O)CCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97-53-0,VITIC,0,-1,"EUGENOL",COc1cc(CC=C)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95791-46-1,EPA1,1,-1,,Clc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-17-3,CCRIS,0,-1,,CCC(C)C=O,"AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989"
13071-79-9,VITIC,0,-1,"TERBUFOS",CCOP(=S)(OCC)SCSC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1300-72-7,EPA1,0,-1,,Cc1ccc(cc1C)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102059-18-7,EPA1,1,-1,,CC(=O)Nc1ccc(\C=C\C(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3524-68-3,VITIC,0,-1,,OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120-80-9,VITIC,0,-1,"ACC-10255,PYROCATEC",Oc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107817-59-4,CCRIS,0,-1,,NC(CSC\C=C\Cl)C(=O)O,"DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROETHYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986"
NOCAS_M111,EPA1,1,-1,,CC(=O)O[C@@H]1Cc2c3ccc4ccccc4c3cc5ccc(C)c1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
32795-84-9,CCRIS,1,-1,,Brc1c2ccccc2cc3c1ccc4ccccc34,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
879-39-0,VITIC,0,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5296-38-8,CCRIS,1,-1,,C(Oc1ccc(Cc2ccccc2)cc1)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
55556-92-8,EPA2,1,-1,,O=NN1CCC=CC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
275795-16-9,CCRIS,1,-1,,CC(C)(C)c1cc(ccc1N=O)c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
26471-62-5,VITIC,1,-1,,Cc1cc(cc(c1)C#N=O)C#N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60967-89-7,GENETOX,1,-1,,O[C@@H]1C=Cc2c(ccc3cc4ccccc4cc23)[C@H]1O,"BIOCHEM BIOPHYS RES COMMUN 72:680-686,1976"
19996-03-3,EPA1,1,-1,,ClCc1c2ccccc2c(Cl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42713-66-6,GENETOX,1,-1,,N[C@H](CCCN(N=O)C(=O)N)C(=O)O,"MUTAT RES 48:131-138,1977"
96018-75-6,CCRIS,0,-1,,ON(C=O)c1cccc(Cl)c1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
17455-23-1,CCRIS,0,-1,"DICY24CR8",C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
3290-92-4,EPA1,1,-1,,CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78658-61-4,CCRIS,0,-1,,CCCCN(CC(O)c1ccc(O)cc1)N=O,"KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987"
53499-68-6,EPA1,1,-1,,CNc1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6755-16-4,CCRIS,1,-1,,CCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
84-69-5,VITIC,0,-1,"DIIBUPHTH",CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129117-54-0,EPA1,1,-1,,COc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55-80-1,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24085-06-1,EPA1,1,-1,,CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57470-78-7,CCRIS,0,-1,"CELIPROLO,CELIPRHCL",CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
1684-40-8,VITIC,1,-1,"TACRINE,TACRINHCL",Nc1c2CCCCc2nc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
535-83-1,EPA1,0,-1,"TRIGONELL",C[n+]1cccc(c1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86-00-0,VITIC,0,-1,,[O-][N+](=O)c1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M334,EPA1,0,1,"NORETHIAC",CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88847-89-6,CCRIS,0,-1,,Nc1nc(O)c2nc(O)n(C3CC(O)C(CO)O3)c2n1,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
35509-27-4,CCRIS,1,-1,,N#Cc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
25870-67-1,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\C(=O)c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1768-31-6,EPA1,1,-1,,ClC(Cl)C(=O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108278-71-3,CCRIS,1,-1,,NC(=O)N(CCC(=O)O)N=O,"JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991"
105-13-5,EPA1,0,-1,"ANISEALCO",COc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39147-43-8,EPA1,1,-1,,Oc1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2403-27-2,CCRIS,0,-1,,Brc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
1849-36-1,EPA1,1,-1,,[O-][N+](=O)c1ccc(S)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108618-29-7,CCRIS,1,-1,,Nc1ccc(\C=C\c2ccc(cc2)C#N)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
99-59-2,EPA2,1,-1,,COc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
77-95-2,EPA3,0,-1,,O[C@@H]1C[C@@](O)(C[C@H](O)[C@H]1O)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
10443-65-9,EPA1,0,-1,,OC(=O)C(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24191-98-8,CCRIS,1,-1,,CN1CC(O)c2cc3OCOc3c4c5ccccc5CC1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
59405-51-5,CCRIS,1,-1,,Cc1cc(N=Nc2cccnc2)c(N)cc1N,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
2528-36-1,VITIC,0,-1,,CCCCOP(=O)(OCCCC)Oc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-51-3,VITIC,0,-1,"ISOPENTOL",CC(C)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60-09-3,VITIC,1,-1,"DR9604339",Nc1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69658-13-5,EPA3,1,-1,,OC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1904-98-9,EPA1,0,-1,"DIAMIPU26",Nc1nc(N)c2[nH]cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-24-8,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1C#N,"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
64896-26-0,EPA1,0,-1,"SALICYLAZ",OC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-41-9,CCRIS,0,-1,,OC(=O)\C=C\c1ccccc1[N+](=O)[O-],"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
130-13-2,CCRIS,0,-1,"NAPHTHION",Nc1ccc(c2ccccc12)S(=O)(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
83-75-0,CCRIS,0,-1,,CCOC(=O)OC(C1CC2CCN1CC2C=C)c3ccnc4ccc(OC)cc34,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
32306-29-9,EPA1,0,-1,,CCOP(=O)(OCC)Oc1cc(on1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131229-61-3,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(C)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
53175-28-3,CCRIS,1,-1,,C\C=C(/Cl)\C=O,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
112368-25-9,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1Cl,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
51568-18-4,EPA1,0,-1,"SUCCINACE",CC(=O)CC(=O)CCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122551-89-7,EPA1,1,-1,,ClC(Cl)C1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2082-81-7,EPA1,0,-1,,CC(=C)C(=O)OCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5598-15-2,EPA1,0,-1,,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
633-03-4,EPA1,1,-1,,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-40-0,VITIC,0,-1,"DIETTRIEN",NCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
155164-59-3,CCRIS,0,-1,,COc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
569-61-9,VITIC,1,-1,,Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-14-7,EPA1,1,-1,,c1ccc2[nH]nnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3160-37-0,EPA3,0,-1,,CC(=O)\C=C/c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
145439-00-5,EPA1,1,-1,,CN(N=O)C(=O)c1c(ncn1C)N(C)C(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2498-76-2,EPA1,1,-1,,Cc1ccc2ccc3cc4ccccc4cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
399-10-0,CCRIS,0,-1,,Fc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
3342-98-1,EPA3,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5[C@@H](O)Cc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M271,EPA1,1,-1,"AKLAVINON",CC[C@]1(O)C[C@@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@@H]1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14992-81-5,CCRIS,0,-1,,Clc1c(Cl)c(Cl)c(C=C)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
60-12-8,VITIC,0,-1,"PHENYLETH",OCCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-38-6,VITIC,0,-1,"PROPALDEH",CCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2386-87-0,CCRIS,1,-1,,O=C(OCC1CCC2OC2C1)C3CCC4OC4C3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
105453-64-3,CCRIS,1,-1,,OC1C=Cc2c(ccc3cc4c(ccc5ccccc45)cc23)C1O,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
999-81-5,EPA2,0,-1,"CHLORMEQU,CLCHOLINE",C[N+](C)(C)CCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
85-91-6,EPA1,0,-1,,CNc1ccccc1C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
621-52-3,CCRIS,0,-1,,CCOc1cccc(c1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
79660-72-3,EPA1,1,-1,"RO-236240",CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25703-79-1,VITIC,0,-1,,CC(O)COC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73341-53-4,CCRIS,1,-1,,Cc1cccn2c1nc3ccc(NO)nc23,"WATANABE,M, ISHIDATE,M.,JR. AND NOHMI,T, SENSITIVE METHOD FOR THEDETECTION OF MUTAGENIC NITROARENES AND AROMATIC AMINES: NEW DERIVATIVES OFSALMONELLA TYPHIMURIUM TESTER STRAINS POSSESSING ELEVATED O-ACETYLTRANSFERASELEVELS, MUTAT. RES. 234(5):337-348, 1990"
4460-86-0,VITIC,0,-1,"ASARYLALD",COc1cc(OC)c(C=O)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
148193-36-6,CCRIS,1,-1,,COc1nsc2c(OCC3CO3)cccc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
58-93-5,VITIC,0,-1,"HYDROCLID",NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105453-63-2,CCRIS,1,-1,,OC1C=Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1O,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
616-44-4,EPA1,0,-1,,Cc1ccsc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1467-79-4,VITIC,0,-1,,CN(C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61422-45-5,EPA1,0,-1,"CARMOFUR",CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35142-06-4,EPA1,1,-1,"MEARISTOL",COC(=O)c1cc2OCOc2c3c1ccc4c(OC)cccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24260-08-0,EPA1,1,-1,,CCOC1=CC(=O)C(=CC1=O)NC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-95-6,VITIC,0,-1,,BrC(Br)C(Br)(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1007-36-9,EPA1,0,-1,,CNC(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3102-70-3,EPA1,1,-1,,Cc1cc(C)c(N)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2163-68-0,CCRIS,0,-1,,CCNc1nc(O)nc(NC(C)C)n1,"BUTLER,MA AND HOAGLAND,RE, GENOTOXICITY ASSESSMENT OF ATRAZINE ANDSOME MAJOR METABOLITES IN THE AMES TEST, BULL. ENVIRON. CONTAM. TOXICOL.43(6):797-804, 1989"
127-00-4,VITIC,1,-1,,C[C@@H](O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5869-25-0,EPA1,1,-1,,Nc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
625-48-9,VITIC,1,-1,,OCC[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
131-57-7,CCRIS,0,-1,"OXYBENZON",COc1ccc(C(=O)c2ccccc2)c(O)c1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
88-99-3,VITIC,0,-1,"PHTHALATE",OC(=O)c1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
116374-66-4,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(F)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
132929-89-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4C=CCCc4c5ccc1c2c35,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
153260-28-7,CCRIS,1,-1,,CC1(C)Cc2ncccc2c3nc(N)sc13,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
NOCAS_M377,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60877-90-9,CCRIS,0,-1,,Oc1ccccc1\C=N\c2snc3ccccc23,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
53-95-2,VITIC,1,-1,"HOFLUACAN",CC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
101-18-8,VITIC,0,-1,,Oc1cccc(Nc2ccccc2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-06-7,VITIC,1,-1,,CCN(CC)C(=S)SCC(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
115-39-9,EPA1,0,-1,"BROMPHENB",Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38434-77-4,EPA2,1,-1,,CCN(N=O)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
762-75-4,VITIC,0,-1,,CC(C)(C)OCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111712-46-0,CCRIS,0,-1,,CC(Br)(CBr)COP(=O)(OCC(C)(Br)CBr)OCC(C)(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
50-07-7,EPA1,1,-1,,CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124-07-2,VITIC,0,-1,"CAPRYLATE,SNOCTANOA",CCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98033-21-7,EPA1,1,-1,,Cn1ccc2c1ccc3ccc4ccc(O)cc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2517-98-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14703-71-0,CCRIS,0,-1,,Nc1cccc(O)c1[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
218-34-8,CCRIS,1,-1,,c1cnc2c(c1)ccc3c2ccc4cccnc34,"YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005"
8003-03-0,EPA1,0,-1,,NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
205-99-2,VITIC,1,-1,,c1ccc2c(c1)c3cccc4c5ccccc5cc2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M312,EPA1,0,-1,,Cc1cccc(OC[C@@H](O)CNC(C)(C)C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113202-60-1,CCRIS,1,-1,"FR-66973",CC(=O)Oc1cc(C=O)cc2N3CC4C(N4C(=O)C)C(OC(=O)C)(O3)C(COC(=O)N)c12,"HIRAI,O, MIYAMAE,Y, HATTORI,Y, TAKASHIMA,M, MIYAMOTO,A, ZAIZEN,K ANDMINE,Y, MICROBIAL MUTAGENICITY AND IN VITRO CHROMOSOME ABERRATION INDUCTION BYFK973, A NEW ANTITUMOR AGENT, MUTAT. RES. 324(1-2):43-50, 1994"
119239-65-5,CCRIS,0,-1,,OC1C2OC2c3ccc4ncccc4c3C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
100-22-1,VITIC,1,-1,,CN(C)c1ccc(cc1)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
68268-20-2,CCRIS,1,-1,,CCCN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
4213-45-0,CCRIS,1,-1,"MEPACRMUS",COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
121-66-4,EPA2,1,-1,"AMNITROTH",Nc1ncc(s1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
141511-28-6,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc4CCCCc4c5CCc(c1)c2c35,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
124-30-1,VITIC,0,-1,"STEARYLAM",CCCCCCCCCCCCCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96-67-3,VITIC,0,-1,,Nc1cc(cc(c1O)S(=O)(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61695-72-5,EPA3,1,-1,,C1O[C@@H]1c2c3ccccc3cc4c2ccc5ccccc45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
60-82-2,EPA1,0,-1,"PHLORETIN",Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-71-7,VITIC,0,-1,"ENANTALDE",CCCCCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M6,EPA1,1,-1,,COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@@H]4O)c6cccs6)c7cc8OCOc8cc27,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-62-7,EPA1,1,-1,,ClC(Cl)(Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M508,EPA1,0,-1,,CC[C@@H]1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61875-33-0,VITIC,1,-1,,Cc1cccc2nc(O)c(O)nc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2876-24-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nc3ccccc3nc12,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
102873-32-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
98736-50-6,CCRIS,1,-1,,CN(Cc1ccc(Br)cc1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
630125-99-4,VITIC,1,-1,,CNc1cc(Oc2ccc(N)cc2)ncn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
613-35-4,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6312-87-4,EPA1,1,-1,,CC(=O)Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3244-54-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]c3ccc(cc3c2c1)[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
1447-88-7,EPA1,0,-1,"HISPIDULI",COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
172374-60-6,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(OC(=O)C)C(=O)C)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
57-10-3,CCRIS,0,-1,"DICARBIDP,DP-1031,MGPALMITA,PALMITATE",CCCCCCCCCCCCCCCC(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
18699-02-0,EPA1,0,-1,"MS-932",CC(=O)Nc1ccc(CC(=O)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90-05-1,VITIC,0,-1,"GUAIACOL,GUAIACMET",COc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
160543-23-7,CCRIS,0,-1,,Cc1ccc2c(C)c3C(O)C(O)c4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
113698-18-3,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4CCCCc4[nH]c23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-02-5,CCRIS,0,-1,,O=C1CCCCCCCCCCCCCCO1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
14901-08-7,EPA3,0,-1,,C[N+](=NC[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
107-05-1,VITIC,1,-1,"DR9604626",ClCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94840-66-1,CCRIS,0,-1,,NC(CSC(F)(F)C(F)F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
106686-63-9,CCRIS,1,-1,,COc1cccc(\C=C\C)c1OC,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
100-25-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
476-46-0,EPA3,1,-1,,Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
55-21-0,VITIC,0,-1,"BENZAMIDE",NC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
102-82-9,VITIC,0,-1,"TRIBUTAMI",CCCCN(CCCC)CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63019-39-6,EPA1,1,-1,,Oc1ccc2ccc3c4ccccc4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
207-09-0,CCRIS,0,-1,,c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
103942-97-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
8001-35-2,EPA3,1,-1,,ClC[C@]1(C(Cl)Cl)[C@@H]2CC(Cl)(Cl)[C@@]1(CCl)[C@H](Cl)[C@@H]2Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
51276-85-8,CCRIS,1,-1,,Nc1nc2cc(O)ccc2[nH]1,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
645-62-5,EPA3,0,-1,,CCC\C=C(\CC)/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
141-86-6,EPA1,1,-1,"DIAMPYR26",Nc1cccc(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
992-59-6,EPA3,0,-1,,Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1820-59-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
24085-08-3,EPA1,1,-1,,CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1679-41-0,CCRIS,1,-1,,C\C(=C/C=O)\Cl,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
36133-88-7,EPA2,1,-1,,CC(=O)NCc1onc(n1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
150445-96-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccccc4,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
97919-22-7,EPA1,0,-1,"CHLSULFAQ",Nc1ccc(cc1)S(=O)(=O)Nc2cnc3c(Cl)cccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2942-42-9,CCRIS,1,-1,"NO2INDAZ7",[O-][N+](=O)c1cccc2c[nH]nc12,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
36167-69-8,EPA1,1,-1,,COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122365-35-9,CCRIS,1,-1,,Nc1c2ncn(C(c3ccccc3)c4ccccc4)c2nc[n+]1[O-],"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
110-58-7,VITIC,0,-1,,CCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17369-59-4,VITIC,1,-1,,CC\C=C\1/OC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107027-31-6,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2ncc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
51264-14-3,EPA1,1,-1,"AMSACRINE",COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68931-03-3,CCRIS,0,-1,"CARBISOCA",CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC,"SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990"
932-97-8,CCRIS,1,-1,,O=C1C=CC(=N#N)C=C1,"KIKUGAWA,K AND KATO,T, FORMATION OF A MUTAGENIC DIAZOQUINONE BYINTERACTION OF PHENOL WITH NITRITE, FOOD CHEM. TOXICOL. 26(3):209-214,1988"
3113-71-1,VITIC,1,-1,,Cc1cc(ccc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M150,EPA1,1,-1,,C=CCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M40,EPA1,1,-1,,CC[C@@H](C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
76024-59-4,CCRIS,1,-1,,OC1C(O)c2ccc3ccc4ccccc4c3c2C5OC15,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
2516-93-0,EPA1,0,-1,,CCCCOCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56602-33-6,EPA1,0,-1,,CN(C)[P+](On1nnc2ccccc12)(N(C)C)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118326-95-7,CCRIS,1,-1,,COc1ccc2C=CC3CCCCC3c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
95-47-6,VITIC,0,-1,,Cc1ccccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50264-69-2,EPA1,0,-1,"LONIDAMIN",OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118-82-1,EPA1,0,-1,,CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
814-78-8,EPA1,0,-1,,CC(=C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M269,EPA1,1,-1,,CCOc1ccc(NC(=O)C[C@@H](C)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64894-89-9,CCRIS,1,-1,,OC(=O)c1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
5634-39-9,EPA3,1,-1,,OC[C@@H]1CO[C@@H](CCI)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146795-34-8,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
659-70-1,EPA1,0,-1,"ISOMYISOV",CC(C)CCOC(=O)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1822-51-1,EPA1,0,-1,,ClCc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
477-83-8,CCRIS,1,-1,"DAMNACAOL",COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
4606-98-8,CCRIS,0,-1,,Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
93-76-5,VITIC,0,-1,"245-T",OC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76-06-2,EPA2,1,-1,,[O-][N+](=O)C(Cl)(Cl)Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
118354-49-7,CCRIS,0,-1,,Brc1ccc2C3CCCCC3C4OC4c2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
81760-45-4,CCRIS,0,-1,,CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
698-63-5,EPA1,1,-1,"NITROFUR5",[O-][N+](=O)c1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
619-25-0,CCRIS,0,-1,,OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
95-65-8,VITIC,0,-1,,Cc1ccc(O)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
143347-57-3,CCRIS,1,-1,,CC12CCC=C(C=O)C1(C2)C=O,"GUSTAFSSON,J AND STERNER,O, SYNTHESIS OF ANALOGS OF THE MUTAGENICSESQUITERPENES ISOVELLERAL AND MERULIDIAL VIA STEREOSELECTIVE CYCLOPROPANATIONOF CYCLOHEXENECARBALDEHYDES, TETRAHEDRON 51(13):3865-3872, 1995"
123-09-1,EPA1,0,-1,,CSc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10517-47-2,EPA1,1,-1,"HOPHENETI",CC(=O)c1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149-91-7,VITIC,0,-1,"BISUBGALL,GALLATEAL,GALLATE",OC(=O)c1cc(O)c(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91540-30-6,CCRIS,1,-1,,C=CCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
16110-14-8,EPA3,1,-1,,Cc1c2ccc3ccccc3c2cc4ccc(O)c(O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
134998-71-3,CCRIS,0,-1,,CCC(CCC(C)O)COC(=O)CCCCC(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
99-56-9,EPA2,1,-1,,Nc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
98644-23-6,EPA1,1,-1,,OCc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1937-35-5,EPA1,1,-1,,Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117-10-2,EPA1,1,-1,"DANTRON",Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3159-62-4,CCRIS,0,-1,,OCCCCCCCCCCCCCCCCCC(=O)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
125847-46-3,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4ccccc4sc23)C1O,"MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990"
366-29-0,EPA3,0,-1,,CN(C)c1ccc(cc1)c2ccc(cc2)N(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
134785-76-5,EPA1,1,-1,,COC(=O)Nc1nc2cc(ccc2[nH]1)\C(=N\O)\c3ccc(F)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94495-71-3,CCRIS,1,-1,,COc1c(O)c2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
113600-15-0,EPA1,1,-1,,Fc1ccc2cc3c(cc2c1)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-67-1,EPA1,0,-1,,CC(C)(N=NC(C)(C)C#N)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
45021-77-0,VITIC,0,-1,,C[N+](C)(C)CCCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
590-46-5,EPA1,0,-1,"BETAINE,BETAINHCL,BETAINEPH,CHLORALBE",C[N+](C)(C)CC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-42-2,VITIC,0,-1,"DIETHANOL",OCCNCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
84-60-6,EPA1,0,-1,"ANTHRAFLA",Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26196-45-2,CCRIS,1,-1,,Nc1cc(c(N)cc1Cl)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
NOCAS_M69,EPA1,1,-1,,COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67-45-8,CCRIS,1,-1,"FURAZOLID",[O-][N+](=O)c1oc(\C=N\N2CCOC2=O)cc1,"NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987"
101126-67-4,CCRIS,0,-1,,[O-][N+](=O)c1c(Cl)cc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
29043-89-8,CCRIS,0,-1,,CCCCOCC=O,"HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994"
NOCAS_M574,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)\C=C\c1ccc(OC)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101910-34-3,CCRIS,0,-1,"SA-850",CS(=O)CCC(=O)N1C(CSC1c2ccccc2O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
94-26-8,VITIC,0,-1,"BUTYLPARA",CCCCOC(=O)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87261-28-7,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(c4ccccc4cc23)[N+](=O)[O-])C1O,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
613-92-3,CCRIS,1,-1,,N\C(=N/O)\c1ccccc1,"CLEMENT,B, SCHMEZER,P, WEBER,H, SCHLEHOFER,JR, SCHMITT,S AND POOL,BL,GENOTOXIC ACTIVITIES OF BENZAMIDINE AND ITS N-HYDROXYLATED METABOLITEBENZAMIDOXIME IN SALMONELLA TYPHIMURIUM AND MAMMALIAN CELLS, J. CANCER RES.CLIN. ONCOL. 114(4):363-368, 1988"
133-90-4,VITIC,1,-1,,Nc1cc(Cl)cc(C(=O)O)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
470-90-6,CCRIS,1,-1,,CCOP(=O)(OCC)O\C(=C/Cl)\c1ccc(Cl)cc1Cl,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
80324-43-2,CCRIS,1,-1,,Nc1ccc(cc1)N=Nc2cccc(N)c2N,"YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988"
78111-17-8,EPA1,0,-1,,C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M360,EPA1,0,-1,,CC(C)(Oc1ccc(cc1)[C@@H]2CC2(Cl)Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57609-64-0,EPA1,0,-1,,Nc1ccc(cc1)C(=O)OCCCOC(=O)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91134-58-6,CCRIS,1,-1,,CC(C)COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
99346-49-3,EPA1,1,-1,"AZAURACIL",Oc1cnnc(O)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1321-74-0,EPA1,0,-1,,C=Cc1ccccc1C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
518-47-8,EPA1,0,-1,"FLUORESCE,FLUORESBI,FLUORESAG,FLUORESNA,FLUORTHIO",Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-90-5,EPA1,0,-1,"ETGLYDIME,POLYMACON",CC(=C)C(=O)OCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
143-07-7,VITIC,0,-1,"BUTYNORAT,LAURATE,PIPERALAU",CCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1204-41-7,EPA1,1,-1,,Cc1ccccc1c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-96-7,VITIC,1,-1,,OC(=O)C(Br)(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5907-38-0,EPA1,1,-1,"METAMISCA,METAMISEP,METAMIZMG,METAMIZNA",CN(CS(=O)(=O)O)C1=C(C)N(C)N(C1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70585-50-1,CCRIS,0,-1,,OC(=O)c1cc(I)cc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
NOCAS_M184,EPA1,1,-1,,ClC(Cl)(Cl)[C@@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106686-67-3,CCRIS,1,-1,,O=S(=O)(Cc1ccccc1)N2C3C2c4ccccc4c5ccccc35,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
97931-40-3,CCRIS,0,-1,,OC1CCCc2c1c(c3ccc4cccc5ccc2c3c45)[N+](=O)[O-],"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
58-56-0,EPA1,0,-1,"ASCORBPYR,METADOXIN,PYRIDOXIN,PYRIDOASP,PYRIDOHCL,PYRIDOXOX,PYRIDSERP",Cc1ncc(CO)c(CO)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16156-55-1,CCRIS,1,-1,,CC(C)CCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
17172-88-2,CCRIS,0,-1,,BrC(C(=O)NCc1ccccc1)c2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
4659-45-4,EPA1,1,-1,,ClC(=O)c1c(Cl)cccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5460-35-5,EPA1,1,-1,,NC1=CC(=O)C(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13615-38-8,CCRIS,1,-1,,Cc1cc(c2ccccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
421-20-5,EPA3,1,-1,,COS(=O)(=O)F,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
38083-17-9,CCRIS,0,-1,"CLIMBAZOL",CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2,"SUNAKAWA,T AND TAKAHASHI,Y, SAFETY EVALUATION OF CLIMBAZOLE(ANTIDANDRUFF AGENTS). I. MUTAGENICITY TESTS OF CLIMBAZOLE, NIPPON KOSHOHINKAGAKKAI 20(4):304-311, 1996"
58-61-7,CCRIS,0,-1,,Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O,"GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1(3):172-187,1991"
630-20-6,VITIC,0,-1,,ClCC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146795-46-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
78-85-3,EPA1,1,-1,,CC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
790-60-3,EPA1,1,-1,,O1c2c1c3cc4ccccc4cc3c5ccccc25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1836-77-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,"KITAMORI,S, TANAKA,Y, ISHIGURO,Y AND KONDO,H, MUTAGENICITY OFHERBICIDE CHLORNITROFEN (CNP) AND ITS REDUCTION PRODUCTS, SANGYO EISEIGAKUZASSHI 37(2):143-144, 1995"
NOCAS_M370,EPA1,0,-1,,CC[C@@H](C)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2461-43-0,CCRIS,1,-1,,C(Oc1ccccc1Cc2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
10510-77-7,EPA1,1,-1,,CC[n+]1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53043-28-0,EPA3,1,-1,,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@H](O)C2=CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
75586-70-8,EPA1,1,-1,,C[n+]1c2ccccc2cc3ccc(N)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
605-71-0,VITIC,1,-1,,[O-][N+](=O)c1cccc2c(cccc12)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3022-61-5,CCRIS,1,-1,"ACDITHR10",CC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986"
1746-01-6,VITIC,0,-1,"TETRACDIB",Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
92134-97-9,CCRIS,0,-1,,OCC(O)C(O)C(O)C(O)C1SCC(N1N=O)C(=O)O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
57-66-9,VITIC,0,-1,"PROBENECI",CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96-99-1,EPA1,1,-1,,OC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4205-90-7,CCRIS,0,-1,"CLONIDINE,CLONIDHBR,CLONIDHCL,CLONIDTOS",Clc1cccc(Cl)c1NC2=NCCN2,"NAKAJIMA,M, KITAZAWA,M, FUJIWARA,M, INOUE,H, ASANO,N AND YAMAKAWA,Y,MUTAGENICITY STUDIES OF CLONIDINE, IYAKUHIN KENKYU 27(9):587-605,1996"
110-61-2,VITIC,0,-1,"SUCCINONI",N#CCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
18523-48-3,CCRIS,0,-1,,OC(=O)CN=N#N,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
406-90-6,EPA3,1,-1,"FLUROXENE",FC(F)(F)COC=C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
136112-69-1,CCRIS,0,-1,,[O-][N+](=O)c1ccc(Nc2[nH]cnc3ncnc23)cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
NOCAS_M361,EPA1,0,-1,,OC(=O)C[C@H](Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2657-25-2,CCRIS,0,-1,,Oc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
109-09-1,VITIC,1,-1,,Clc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
475-54-7,GENETOX,0,-1,"OOSPOREIN",CC1=C(O)C(=C(C(=O)C1=O)C2=C(O)C(=C(C)C(=O)C2=O)O)O,"REPORT (LSU-5612):14 PP,1978"
2872-48-2,EPA1,1,-1,,COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M105,EPA1,1,-1,,C[C@@H](CN(C[C@H](C)OC(=O)C)N=O)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105360-93-8,EPA1,1,-1,,Oc1cc2ccc3cccc4ccc(n1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120812-52-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(c4c5CCCCc5c1c2c34)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
999-97-3,VITIC,0,-1,,C[Si](C)(C)N[Si](C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
963-89-3,VITIC,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)c(C)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7627-38-5,VITIC,1,-1,,ClCc1cnc(Cl)nc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146795-27-9,CCRIS,1,-1,,COc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
116-85-8,EPA1,1,-1,,Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92-52-4,VITIC,0,-1,"BIPHENYL,DR0038586",c1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
71400-33-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3cc(ccc3Oc2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105453-67-6,CCRIS,1,-1,,OC1C(O)c2cc3c(ccc4ccccc34)cc2c5ccccc15,"PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 1990"
517-82-8,CCRIS,1,-1,"ECHINOCHM,ECHINOCHR,HISTOCHRO",CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O,"LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001"
110-85-0,VITIC,0,-1,"72-70,PIPERAHCL,PIPERAZHI,PIPERAZPH",C1CNCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
138580-44-6,EPA1,1,-1,,Cc1nc2C(=O)C=CC(=O)c2c3[nH]c4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54755-20-3,CCRIS,1,-1,,Cc1ccc2c(cccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
33100-27-5,EPA1,0,-1,"15CROWN5",C1COCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13707-88-5,CCRIS,0,-1,"ALPRENOLO,ALPRENHCL",CC(C)NCC(O)COc1ccccc1CC=C,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
91259-16-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4c5ccccc5c1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-34-2,EPA3,1,-1,,CCOP(=S)(OCC)S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
106-24-1,CCRIS,0,-1,"GERANIOL",CC(=CCC\C(=C\CO)\C)C,"KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU NOGAKUBU KIYO 28:11-19,1995"
89-61-2,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7083-63-8,EPA1,1,-1,,Nc1cccc2Cc3ccccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39932-99-5,CCRIS,0,-1,,CC12CCC3C(CCC4CC(O)CCC34C)C1CCC(=O)N2,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CATSOULACOS,P, MUTAGENICACTIVITY OF THE ANTITUMOUR AGENT HOMO-AZA-STEROIDAL ESTER OFP-N,N-BIS(2-CHLOROETHYL) AMINOPHENOXYACETIC ACID (NSC 294859) IN THESALMONELLA/MICROSOME ASSAY, MUTAGENESIS 8(5):431-435, 1993"
4465-94-5,EPA1,1,-1,,OCCCNP(=O)(O)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115-20-8,GENETOX,1,-1,"TRICLETHA",OCC(Cl)(Cl)Cl,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
149862-55-5,CCRIS,0,-1,,CCCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
103-70-8,VITIC,0,-1,,O=CNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
29743-15-5,EPA1,1,-1,,CCCCOc1ccc(\C=N\c2ccc(CC)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
490-91-5,EPA1,0,-1,"DR9502016",CC(C)C1=CC(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
766-40-5,CCRIS,1,-1,,OC1OC(=O)C(=C1Cl)Cl,"HYTTINEN,JMT, NIITTUYKOSKI,M AND JANSSON,K,LACK OF UNIFORMITY IN THEMUTATIONAL SPECTRA OF CHLOROHYDROXYFURANONES IN SALMONELLA TYPHIMURIUM STRAINTA100, MUTAGENESIS 10(4):321-323, 1995"
396-30-5,EPA1,1,-1,,Fc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-13-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc(C=C)cc1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
52101-36-7,CCRIS,0,-1,,COC(=O)c1occ(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
25843-45-2,EPA2,1,-1,"AZOXYMETH",CN=[N+](C)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
30039-44-2,EPA1,1,-1,,CCC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-85-7,EPA2,0,-1,"DINOSEB",CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
83996-50-3,EPA1,1,-1,"AMBAMUSTI",CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(c1)N(CCCl)CCCl)NC(=O)[C@@H](N)Cc2ccc(F)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23102-68-3,CCRIS,1,-1,,O1C2C1c3cscc3c4cscc24,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
62895-88-9,CCRIS,0,-1,,CC(C)OC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC(C)C)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
113163-21-6,CCRIS,1,-1,,OC1C=Cc2c(ccc3cccnc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
25082-33-1,EPA1,1,-1,,c1ccc2cc3c(ccc4ccncc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1143-38-0,VITIC,0,-1,"DITHRANOL",Oc1cccc2Cc3cccc(O)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
479-27-6,EPA1,1,-1,,Nc1cccc2cccc(N)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158366-45-1,CCRIS,1,-1,,CC(=O)c1cccn1[N+](=O)[O-],"WANG,CJ, LIN,YL AND LIN,JK, MUTAGENICITY AND CYTOTOXICITY OFNITROPYRROLE COMPOUNDS DERIVED FROM THE REACTION OF 2-ACETYLPYRROLE WITHNITRITE, FOOD CHEM. TOXICOL. 32(9):839-844, 1994"
100-53-8,CCRIS,0,-1,,SCc1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
133561-39-4,CCRIS,1,-1,,Nc1ccc(c2ccc(cc2N)[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
42522-72-5,EPA3,1,-1,,Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OS(=O)(=O)c5ccccc45)c1Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
103-89-9,EPA3,1,-1,"ACETOLUIP",CC(=O)Nc1ccc(C)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
122365-34-8,CCRIS,1,-1,,Nc1ncnc2c1ncn2C(c3ccccc3)c4ccccc4,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
69304-47-8,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(\C=C\Br)C(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
220168-52-5,CCRIS,1,-1,,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C#N,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
118353-05-2,CCRIS,0,-1,,Nc1nc(O)c2ncn(C3CC(CO)C=C3)c2n1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
55481-88-4,CCRIS,1,-1,"MOLLUGIN",COC(=O)c1c(O)c2ccccc2c3OC(C)(C)C=Cc13,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
1663-39-4,EPA1,0,-1,,CC(C)(C)OC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4368-56-3,EPA1,0,-1,,Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M160,EPA1,1,-1,,CCCC[C@@H]1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10318-26-0,VITIC,1,-1,,O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
161697-01-4,EPA1,1,-1,,CCc1nc2ccc(NC)c(C)c2nc1CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60110-37-4,CCRIS,0,-1,,CC(C)(Br)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
868-85-9,EPA2,1,-1,,COP(=O)OC,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
127-07-1,EPA1,1,-1,"HYDROXURE",NC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28553-12-0,VITIC,0,-1,,CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
14953-63-0,CCRIS,1,-1,,Cn1cnc(c2ccccc2)c1[N+](=O)[O-],"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
98033-23-9,EPA1,1,-1,,CNc1ccc2ccc3ccc(O)cc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93261-88-2,CCRIS,1,-1,,[O-][N+](=O)c1oc(C(=O)CBr)c(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
91-44-1,VITIC,0,-1,,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146795-39-3,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Cl)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
602-64-2,EPA1,1,-1,"ANTHRAGOL",Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
591-35-5,VITIC,0,-1,,Oc1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24463-19-2,EPA1,1,-1,,ClCc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103630-35-9,CCRIS,0,-1,,CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C3=C2C(=O)C(C)(O)C3,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
109-65-9,CCRIS,1,-1,"BUTYLBROM",CCCCBr,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
95-93-2,EPA1,0,-1,,Cc1cc(C)c(C)cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
136861-01-3,CCRIS,1,-1,,Nc1cc(N)c(c2ccccc2)c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
146795-32-6,CCRIS,1,-1,,CCc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
22216-66-6,CCRIS,1,-1,,COc1ccc([Se]c2ccc(OC)cc2)cc1,"MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991"
NOCAS_M248,EPA1,1,-1,,N1[C@@H]2[C@H]1c3cccc4cccc2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129-79-3,VITIC,1,-1,,[O-][N+](=O)c1ccc2c(c1)C(=O)c3cc(cc(c23)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
119-41-5,EPA1,0,-1,"EFLOXATE",CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M318,EPA1,0,-1,,Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-02-1,VITIC,0,-1,,c1ccsc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
420-46-2,EPA1,0,-1,,CC(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
688-74-4,VITIC,0,-1,,CCCCOB(OCCCC)OCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105-95-3,CCRIS,0,-1,,O=C1CCCCCCCCCCCC(=O)OCCO1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
13010-07-6,CCRIS,1,-1,,CCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
64-18-6,VITIC,0,-1,"FORMATEAL,CAFORMATE,FORMATEPB,FORMATE,DR0005598,FORMATENA",OC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76002-91-0,CCRIS,1,-1,,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC3CO3)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
97-23-4,VITIC,1,-1,"DICLPHEN",Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74-83-9,VITIC,1,-1,,CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96346-61-1,CCRIS,0,1,,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)CCCO)C4CCC5=CC(=O)CCC5=C24,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
97975-05-8,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(CCCCl)C(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
123-72-8,VITIC,0,-1,,CCCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106532-68-7,CCRIS,1,-1,,CCCCCC(=O)\N=C\1/SN(C(=O)CCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
54357-08-3,CCRIS,1,-1,,Cc1ccc2cc(ccc2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
1124-33-0,CCRIS,1,-1,,[O-][N+](=O)c1cc[n+]([O-])cc1,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
87-68-3,VITIC,0,-1,,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25003-82-1,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4cnccc4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61064-66-2,EPA1,1,-1,,ClNc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98046-75-4,CCRIS,1,-1,,[O-][N+](=O)c1cnc2c(c1)nc3ccccn23,"N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION"
18028-55-2,EPA1,1,-1,,Cc1ccc(C)c2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92130-56-8,CCRIS,0,-1,,Cc1cc2ncccc2c3ncn(C)c13,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
480-54-6,EPA3,1,-1,,C\C=C/1\C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
712-12-9,CCRIS,0,-1,,CC(C)CNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
42135-22-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2C(=O)c3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
153-78-6,EPA1,1,-1,,Nc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17309-86-3,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3[nH]ncc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
49852-85-9,EPA1,1,-1,,BrCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
836-37-3,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C#N,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
15254-64-5,EPA1,1,-1,,Cc1cc(C)c2c(ccc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
619-17-0,EPA2,1,-1,,Nc1cc(ccc1C(=O)O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
513-85-9,CCRIS,0,-1,,CC(O)C(C)O,"IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984"
41340-19-6,CCRIS,0,-1,,CCC1(CC(=O)O)OCCc2c1[nH]c3c(C)cccc23,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
3811-71-0,EPA1,1,-1,,Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O)N=Nc5ccc(cc5)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95969-40-7,CCRIS,0,-1,"MPTP-NO",C[N+]1([O-])CCC(=CC1)c2ccccc2,"CASHMAN,JR, MUTAGENICITY OF MPTP(1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE) AND ITS METABOLITES, TOXICOLOGY43(2):173-182, 1987"
6534-28-7,EPA3,1,-1,,CC(=O)Nc1ccc(NC(=O)C)c2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
357-57-3,EPA3,0,-1,,COc1cc2N3[C@H]4[C@@H]5[C@@H](CC3=O)OCC=C6CN7CC[C@]4([C@H]7C[C@@H]56)c2cc1OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
83407-42-5,CCRIS,0,-1,,CNc1c(C)cc2ncccc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
24953-56-8,CCRIS,0,-1,,COc1nncc2ccccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
83905-01-5,CCRIS,0,-1,,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,"AMACHER,DE, ELLIS,JH,JR, JOYCE,AJ, MUEHLBAUER,PA, TURNER,GN,WAHRENBURG,MG, HOLDEN,HE AND RAY,VA, PRECLINICAL TOXICOLOGY STUDIES WITHAZITHROMYCIN GENETIC TOXICOLOGY EVALUATION, MUTAT. RES. 300(2):79-90,1993"
321-14-2,EPA1,0,-1,,OC(=O)c1cc(Cl)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62641-67-2,EPA3,1,-1,,C[C@H]1CN(N=O)C(=O)NC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
94500-44-4,EPA1,1,-1,,ClCc1cc2c3ccccc3cc4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6223-35-4,EPA1,0,-1,"GUAIASUL3,GUALENATE",CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-17-4,CCRIS,1,-1,,COc1ccc(cc1)[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
NOCAS_M212,EPA1,1,-1,,O1[C@@H]2C=Cc3c(ccc4c5C=Cc6cccc(cc34)c56)[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63642-50-2,EPA3,1,-1,,O=C1CCCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
108-45-2,VITIC,1,-1,"PHENYLENM",Nc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-79-4,EPA2,1,-1,"DINITROSP",O=NN1CCN(CC1)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
56-93-9,VITIC,0,-1,"BENZALKON,BZTRIMEAM",C[N+](C)(C)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3173-72-6,CCRIS,0,-1,,O=C=Nc1cccc2c(cccc12)N=C=O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
112-55-0,VITIC,0,-1,,CCCCCCCCCCCCS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13395-02-3,EPA1,1,-1,"ARISTOLA1",COc1cccc2c1cc3NC(=O)c4cc5OCOc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
505-29-3,EPA1,1,-1,,C1CSCCS1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M67,EPA1,1,-1,,NC(=O)C1(O[C@H]1C(=O)c2ccccc2)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101328-75-0,EPA1,1,-1,,CCCCCn1cc2C[C@@H]3[C@H](C=C(C)CN3C)c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
838-88-0,VITIC,1,-1,,Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75-87-6,VITIC,1,-1,"CHLORAL",ClC(Cl)(Cl)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16974-10-0,CCRIS,0,-1,,CCCCCC\C=C/CCCCCCOC(=O)C,"ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. CONTAMIN. TOXICOL.73(6):963-970, 2004"
135-76-2,CCRIS,0,-1,,Oc1ccc2c(cccc2c1)S(=O)(=O)O,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
5975-78-0,CCRIS,0,-1,"ZEARALANO",CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
56-53-1,EPA2,0,-1,"DIETHYLST",CC\C(=C(\CC)/c1ccc(O)cc1)\c2ccc(O)cc2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
3025-52-3,EPA1,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
580-15-4,EPA1,0,-1,,Nc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-91-9,CCRIS,0,-1,,OC(=S)c1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
962-58-3,EPA1,1,-1,"DR0034139",CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4435-53-4,CCRIS,0,-1,,COC(C)CCOC(=O)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
299-28-5,CCRIS,0,-1,"SBGLUCONA,CHOLINGLU,FERROGLUC,GLUCONANA,GLUCONATE,FERASTRAL,NSC-93616,PIPERAGLU,GLUCALDRA,KGLUCONAT,GLUCASPNA,STIBOGLNA",OCC(O)C(O)C(O)C(O)C(=O)O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
143603-80-9,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(O)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
2645-07-0,VITIC,1,-1,,OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-80-5,EPA3,0,-1,"CYANURATE",O=C1NC(=O)NC(=O)N1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
84030-17-1,CCRIS,0,-1,,Oc1ccc2cc(cc(c2c1N=Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
1253-28-7,CCRIS,0,1,,CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
55556-85-9,EPA3,1,-1,,O[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
4252-78-2,VITIC,1,-1,,ClCC(=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73215-03-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(CNc2[nH]cnc3ncnc23)cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
13177-25-8,EPA1,1,-1,,Nc1ccc2cccc3c4ccccc4c1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
37797-31-2,EPA1,1,-1,,CC(=O)OCc1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111712-45-9,CCRIS,1,-1,,CC(OP(=O)(OC(C)C(Br)CBr)OC(C)C(Br)CBr)C(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
64920-32-7,EPA1,1,-1,,O[C@@H]1C=Cc2ccc3c(ccc4ccccc34)c2[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103946-55-0,CCRIS,1,-1,,C(OCC1CCC2OC2C1)C3CCC4OC4C3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
57309-27-0,CCRIS,0,-1,,CC1(N(O)c2ccccc2C1=O)c3ccccc3,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
224-41-9,EPA3,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4cc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
135105-89-4,CCRIS,1,-1,,COc1cc(OC)c2C3C=COC3Oc2c1,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
630-16-0,EPA3,1,-1,,BrCC(Br)(Br)Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
142044-37-9,EPA1,1,-1,,C[n+]1cccc2[C@@H]3O[C@@H]3C=Cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3585-32-8,EPA1,1,-1,,CNN=NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125372-29-4,CCRIS,1,-1,,Cc1cc2ncccc2c3nc(N=N#N)n(C)c13,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
133743-71-2,CCRIS,0,-1,,COC(=O)C1=C(C)N=C(C)C(=C(O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C1c6cccc(c6)[N+](=O)[O-],"ANDO,N, KOSHIBA,H AND ABE,S, MUTAGENICITY STUDIES OF WATANIDIPINEHYDROCHLORIDE IN BACTERIAL REVERSE MUTATION TEST, IN VITRO CHROMOSOME ABERRATIONTEST AND MOUSE BONE-MARROW MICRONUCLEUS TEST, YAKURI TO CHIRYO25(SUPPL.3):S675-S684, 1997"
134109-03-8,CCRIS,1,-1,,OC1C=Cc2c(ccc3c(Cl)c4ccccc4cc23)C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
42286-46-4,EPA1,1,-1,,O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101021-43-6,EPA1,1,-1,,Cc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2782-91-4,VITIC,0,-1,"TETMTHIOU",CN(C)C(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63224-45-3,EPA3,1,-1,,CCCCCCCCCCCCCCN(OC(=O)C)c1ccc2c(Cc3ccccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
463-51-4,EPA3,1,-1,,C=C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
119239-64-4,CCRIS,0,-1,,OC1C(O)c2ccc3c(ccc[n+]3[O-])c2C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
2039-87-4,VITIC,0,-1,,Clc1ccccc1C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88746-58-1,CCRIS,1,-1,,BrCc1cc2c3ccccc3c4cccc(c1)c24,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
90301-75-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1CCCl)C2CC(O)C(CO)O2,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
4189-44-0,CCRIS,1,-1,,NC(=S(=O)=O)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
191861-18-4,CCRIS,0,-1,,Fc1cnc2c(ccc3ncc(F)cc23)c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
299-88-7,CCRIS,0,-1,"BENTIAMIN",C\C(=C(/CCOC(=O)c1ccccc1)\SC(=O)c2ccccc2)\N(Cc3cnc(C)nc3N)C=O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
37364-66-2,EPA1,0,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
618-87-1,CCRIS,1,-1,,Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
14918-69-5,EPA1,1,-1,,Oc1c(Cl)c(Cl)c(O)c2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27321-96-6,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCOCCO,"VIERNSTEIN,H, GOTTWALD,B AND WOTTAWA,A, THE MUTAGENIC POTENTIAL OFPOLYOXYLALKYLENE STEROL ETHERS, OESTERR. FORSCHUNGSZENT. SEIBERSDORF [BER.],REPORT NO. OEFZS-4388, 1-10, 1987"
172374-59-3,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C=O)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
146795-42-8,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(Br)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
396-31-6,EPA1,0,-1,,Fc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5437-38-7,VITIC,1,-1,,Cc1cccc(C(=O)O)c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122-69-0,CCRIS,1,-1,"STYRACIN",O=C(OC\C=C\c1ccccc1)\C=C\c2ccccc2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
3689-24-5,VITIC,1,-1,"SULFOTEPP",CCOP(=S)(OCC)OP(=S)(OCC)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
34433-31-3,CCRIS,0,-1,"HI-6",NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)cc1,"PUTNAM,D, SAN,RHC, BIGGER,CA, LEVINE,BS AND JACOBSON-KRAM,D, GENETICTOXICOLOGY ASSESSMENT OF HI-6 DICHLORIDE, ENVIRON. MOL. MUTAGEN. 27(2):152-161,1996"
117066-35-0,EPA1,0,-1,,O[C@H]1[C@H](O)c2nc3ccc4ccccc4c3cc2c5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1116-40-1,VITIC,0,-1,,CC(C)CN(CC(C)C)CC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
153654-34-3,CCRIS,1,-1,,Oc1c(cc2c3ccccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
589-15-1,EPA1,0,-1,,BrCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83-38-5,VITIC,0,-1,,Clc1cccc(Cl)c1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
102408-26-4,EPA1,1,-1,,CNc1nc2c3cccnc3ccc2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66860-80-8,CCRIS,0,-1,,ClCC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
107-15-3,VITIC,1,-1,"DR0004418,ETHYLEDIA,ETHYLEDIH",NCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
153260-24-3,CCRIS,0,-1,,Nc1nc2C3CCCNC3CCc2s1,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
133-37-9,CCRIS,0,-1,,O[C@@H]([C@H](O)C(=O)O)C(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
54954-12-0,EPA1,1,-1,,OC[C@H]1O[C@@H](Oc2cc(O)cc3Oc4c(O)ccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
148-79-8,VITIC,1,-1,"TIABENDAZ",c1ccc2[nH]c(nc2c1)c3cscn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2438-72-4,GENETOX,1,-1,"BUFEXAMAC",CCCCOc1ccc(CC(=O)NO)cc1,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
5709-67-1,CCRIS,1,-1,,[O-][N+](=O)c1nc2ccccc2[nH]1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
67730-11-4,EPA1,1,-1,,Cc1cccn2c1nc3ccc(N)nc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5855-71-0,CCRIS,1,-1,,Nc1ccc(c2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TYPHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991"
159092-81-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)cc(c3ccc(cc23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
645-09-0,VITIC,1,-1,,NC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
92-48-8,VITIC,0,-1,"MECUMARI6",Cc1ccc2OC(=O)C=Cc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53-43-0,CCRIS,0,1,,CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O,"WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998"
100-65-2,VITIC,1,-1,,ONc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
153654-32-1,CCRIS,1,-1,,Oc1c(cc2c3cc(ccc3[nH]c2c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
623-10-9,EPA1,1,-1,,Cc1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-23-6,EPA2,1,-1,,COc1ccccc1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
119-39-1,VITIC,0,-1,"PHTHALAZO",Oc1nncc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88-05-1,EPA1,1,-1,,Cc1cc(C)c(N)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
809-73-4,EPA1,0,-1,,CC(C)(C)C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111070-57-6,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=N\N2C(=O)C=C(C=C2c3ccccc3)c4ccccc4)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19322-27-1,CCRIS,1,-1,,CC1=C(O)C(=O)CO1,"HIRAMOTO,K, SEKIGUCHI,K, AYUHA,K, ASO-O,R, MORIYA,N, KATO,T ANDKIKUGAWA,K, DNA BREAKING ACTIVITY AND MUTAGENICITY OF SOY SAUCE:CHARACTERIZATION OF THE ACTIVE COMPONENTS AND IDENTIFICATION OF4-HYDROXY-5-METHYL-3(2H)-FURANONE, MUTAT. RES. 359(2):119-132, 1996"
NOCAS_M260,EPA1,1,-1,,CC[C@@H](Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
31383-81-0,CCRIS,1,-1,,COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
40855-12-7,EPA3,1,-1,,OCCNCc1oc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
149396-88-3,CCRIS,1,-1,,COc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
88-89-1,VITIC,1,-1,"AF-64A,BUTAMBENP,PICRATE,PICRATEAG",Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67604-48-2,CCRIS,0,-1,"NARINGENI",Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
122-48-5,EPA1,0,-1,"ZINGERONE",COc1cc(CCC(=O)C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-72-5,EPA3,0,-1,,CN[C@H](C)[C@@H](O)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
62-31-7,EPA2,1,-1,"DOPAMINE,DOPAMIHCL",NCCc1ccc(O)c(O)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
18829-55-5,CCRIS,1,-1,,CCCC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
58086-32-1,EPA1,1,-1,,COC(=O)c1cccc2Oc3c4[C@@H]5C=CO[C@H]5Oc4cc(OC)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1845-30-3,CCRIS,0,-1,"VERBENOL",CC1=CC(O)C2CC1C2(C)C,"PODSTAVKOVA,S, MIADOKOVA,E, VLCEK,D, VLCKOVA,V AND KIJOVSKA,L, TESTINGOF THE POTENTIAL GENETIC RISK OF THE CIS-VERBENOL AND A PHEROMONIC MIXTURE, ACTAFAC. RERUM NAT. UNIV. COMENIANAE, FORM. PROT. NAT. 13:37-51, 1990 (PUBL.1991)"
163930-30-1,VITIC,1,-1,,ICCc1ccc(OCc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
143603-75-2,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3cc(OC)c(OC)c(OC)c3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
NOCAS_M101,EPA1,1,-1,,[O-][N+](=O)c1ccc(s1)[C@@H]2NC(=O)c3ccccc3N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129401-88-3,EPA1,0,-1,,C=CC(=O)N1CCN(CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39565-00-9,EPA3,1,-1,,CC(=O)c1ccc(s1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
290-37-9,EPA1,0,-1,"PYRAZINE",c1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2523-37-7,EPA1,1,-1,,CC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79-94-7,VITIC,0,-1,,CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-25-5,VITIC,0,-1,,COC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
152-84-1,CCRIS,0,-1,,OC1COC(OCC2OC(Oc3ccc4C(=O)c5ccccc5C(=O)c4c3O)C(O)C(O)C2O)C(O)C1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
79-43-6,VITIC,1,-1,"DICLACETA",OC(=O)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
82-05-3,EPA1,1,-1,"BENZANTHO",O=C1c2ccccc2c3cccc4cccc1c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111712-47-1,CCRIS,1,-1,,CC(Br)C(Br)COP(=O)(OCC(Br)C(C)Br)OCC(Br)C(C)Br,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
34256-82-1,EPA1,0,-1,,CCOCN(C(=O)CCl)c1c(C)cccc1CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80-82-0,CCRIS,0,-1,,OS(=O)(=O)c1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
106-30-9,EPA1,0,-1,,CCCCCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39638-32-9,CCRIS,1,-1,,CC(C)(Cl)OC(C)(C)Cl,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
4792-83-0,CCRIS,0,-1,,CCOc1ccc(cc1)N=[N+]([O-])c2ccc(OCC)cc2,"MCCOY,EC, ROSENKRANZ,HS AND BARTSCH,H, MUTAGENICITY OF THE PHENACETINMETABOLITES: N-HYDROXY-P-PHENETIDINE AND NITROSOPHENETOL IN S. TYPHIMURIUM TA100AND DERIVATIVES DEFICIENT IN NITROREDUCTASE OR O-ACETYLASE: PROBES FOR TESTINGINTRABACTERIAL METABOLIC"
78448-07-4,EPA1,1,-1,,Oc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82-50-8,EPA1,1,-1,,OS(=O)(=O)c1cccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M174,EPA1,1,-1,,CC(=C)C(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125157-98-4,CCRIS,1,-1,,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
21638-36-8,CCRIS,1,-1,"NIFURIMID",CC1CN(\N=C\c2oc(cc2)[N+](=O)[O-])C(=O)N1,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
109621-21-8,CCRIS,0,-1,,COC(=O)C(CSCC(Br)c1ccccc1)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
72-57-1,EPA1,1,-1,"TRYPANBLU",Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-49-8,VITIC,1,-1,,CC(=O)Nc1ccc(cc1)C(=O)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2832-19-1,EPA1,0,-1,,OCNC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
497841-28-8,VITIC,1,-1,,C[C@@H](Nc1[nH]cnc2nc(cc12)c3ccc(CCl)cc3)c4ccccc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96910-73-5,CCRIS,1,-1,,CC1C=C(C=O)C(=CC2(O)CC(C)(C)CC12)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
25956-17-6,EPA1,0,-1,"ALLURARED",COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57816-08-7,EPA3,1,-1,,C1c2ccc3ccccc3c2Cc4ccc5ccccc5c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1149-99-1,CCRIS,1,-1,,CC1=C2C(O)C(C)(CO)C=C2C(=O)C(C)(O)C13CC3,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
624-76-0,EPA3,1,-1,,OCCI,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
14882-94-1,CCRIS,0,-1,,CC(=O)OC(C)(C)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C,"SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991"
100-03-8,VITIC,0,-1,,OS(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57-41-0,VITIC,0,-1,"PHETOINCA,PHENYTOIN,PHENYTONA",O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
835-64-3,EPA1,0,-1,,Oc1ccccc1c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68268-44-0,CCRIS,0,-1,,CC(C)CN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
91-93-0,VITIC,1,-1,,COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74940-61-7,CCRIS,0,-1,,COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl,"KAPPAS,A, VACHKOVA,R, LALCHEV,S, TZONEVA,M AND MARKAKI,M, GENOTOXICITYSTUDIES ON THE ORGANOPHOSPHORUS INSECTICIDE CHLORACETOPHONE, MUTAT. RES.240(3):203-8, 1990"
393-77-1,CCRIS,0,-1,,Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"MAZZA,G, DACARRO,C, BONFERONI,C AND BONFERONI,B, STUDIES ON THEMUTAGENIC ACTIVITY OF BENZOTRIFLUORIDE AND TWELVE DERIVATIVES IN MICROBIALSHORT-TERM ASSAYS,FARMACO, ED. PRAT. 41(7):215-225, 1986"
62018-92-2,EPA3,1,-1,,CCCCN(CCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
25074-67-3,EPA1,1,-1,,Clc1ccc2c(oc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124878-08-6,CCRIS,1,-1,,COc1cc(OC)c(cc1OC)C2OC2C,"KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999"
119-26-6,CCRIS,1,-1,,NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
522-06-5,EPA1,1,-1,"FLINDERAM",COc1c2ccoc2nc3c(OC)c4OCOc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119-15-3,VITIC,1,-1,,Oc1ccc(Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75464-10-7,CCRIS,1,-1,"PRDITHR10",CCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986"
3626-29-7,EPA1,1,-1,,OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(N=Nc5ccc(O)c(c5)C(=O)O)c6cc(ccc46)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-30-7,CCRIS,0,-1,,[O-][N+](=O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1Cl,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
67274-52-6,CCRIS,1,-1,,CC(=O)N(O)c1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
334-48-5,VITIC,0,-1,"CAPRATE,DEDP,JM-280",CCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96563-01-8,CCRIS,0,-1,,NC(CSC(F)(F)C(F)Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
482-27-9,EPA1,0,-1,"ISOPIMPIN",COc1c2OC(=O)C=Cc2c(OC)c3ccoc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1563-66-2,EPA1,0,-1,"CARBOFURA",CNC(=O)Oc1cccc2CC(C)(C)Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108283-47-2,CCRIS,1,-1,,CC(C)(C)OC(=O)C(N)CN=N#N,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
94-80-4,VITIC,0,-1,,CCCCOC(=O)COc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
634-67-3,EPA1,0,-1,,Nc1ccc(Cl)c(Cl)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
31647-36-6,EPA1,1,-1,,Cc1cc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1574-41-0,CCRIS,0,-1,,C\C=C/C=C,"MADHURSREE,B GOTO,S OHKUBO,T TIAN,H ANDO,F FUKUHARA,M TOHKIN,M ANDWATANABE,I, MUTAGENICITY TESTING OF 1,3-BUTADIENE, 1,4-PENTADIENE-3-OL,ISOPRENE-2,4-HEXADIENE, CIS- AND TRANS-PIPERYLENE, J. HEALTH SCI. 48(1):73-78,2002"
611-33-6,EPA1,1,-1,,Clc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
65271-80-9,EPA1,1,-1,"MITOXANTR,MITOXAHCL",OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
341-69-5,EPA3,0,-1,,CN(C)CCO[C@H](c1ccccc1)c2ccccc2C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M231,EPA1,1,-1,,CCc1c(O)ccc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-83-0,EPA1,0,1,,CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
603-02-1,EPA1,1,-1,,Cc1ccc(c(C)c1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6300-61-4,EPA3,1,-1,,Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
5141-20-8,CCRIS,1,-1,"LIGHTGRSF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(cc5)S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
13177-26-9,EPA1,1,-1,,Nc1cc2c3ccccc3c4cccc(c1)c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10567-95-0,EPA1,1,-1,,Cc1cc2c(C)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
488-11-9,CCRIS,1,-1,,OC(=O)\C(=C(/Br)\C=O)\Br,"LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994"
141-84-4,VITIC,0,-1,"RHODANINE",O=C1CSC(=S)N1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58632-95-4,CCRIS,0,-1,,CC(C)(C)OC(=O)O\N=C(/C#N)\c1ccccc1,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
106-95-6,VITIC,1,-1,,BrCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
314-40-9,GENETOX,0,-1,,CCC(C)N1C(=O)NC(=C(Br)C1=O)C,"REPORT (LSU-5612):14 PP,1978"
53757-28-1,CCRIS,1,-1,,[O-][N+](=O)c1oc(cc1)c2cscn2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
2315-20-0,EPA3,1,-1,,NC(=N)NN=C(\C=C/c1oc(cc1)[N+](=O)[O-])\C=C/c2oc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M526,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-82-1,VITIC,0,-1,,Clc1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M456,EPA1,0,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H](O)[C@H](C)O5)N6CCOC[C@H]6C#N)c4c(O)c3C(=O)c12)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98736-45-9,CCRIS,1,-1,,COc1cccc(CN(C)N=O)c1,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
13007-92-6,VITIC,0,-1,"FEPENTACA,NICO",[C-]#[O+],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38915-38-7,EPA1,1,-1,,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-69-0,EPA3,1,-1,,Cc1cc(C)cc(N)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
58-90-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2598-29-0,EPA1,0,-1,,CC(=O)Oc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34522-72-0,CCRIS,1,-1,,Fc1cc(F)c2cccnc2c1,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
3179-47-3,VITIC,0,-1,,CCCCCCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
579-07-7,EPA1,0,-1,,CC(=O)C(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27532-75-8,EPA1,1,-1,,Cc1ccc2cc3ccccc3c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
958-09-8,CCRIS,0,-1,,Nc1ncnc2c1ncn2C3CC(O)C(CO)O3,"INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986"
75-33-2,VITIC,0,-1,,CC(C)S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4985-70-0,EPA1,0,-1,,Clc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
72076-98-3,EPA1,1,-1,,c1ccc2c(c1)cc3sc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91598-91-3,EPA1,1,-1,,CC(=O)Nc1ccc2ccc3c(O)ccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81-48-1,VITIC,0,-1,,Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
86412-49-9,CCRIS,0,-1,,CC(=O)N(O)c1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
160543-04-4,CCRIS,1,-1,,OCc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
27946-19-6,CCRIS,1,-1,,ClC(C(=O)NCc1ccccc1)c2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
8065-41-6,EPA1,0,-1,,C[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3268-87-9,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4494-26-2,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(C=O)C(=O)NC2=O,"PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992"
1689-71-0,CCRIS,0,-1,"STILBENEO",O1C(C1c2ccccc2)c3ccccc3,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
94500-53-5,CCRIS,0,-1,,OCc1cc2cccc3ccc4cc5ccccc5c1c4c23,"BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985"
145627-70-9,CCRIS,1,-1,,OC1C(O)c2ccc3c4CCCc4ccc3c2C5OC15,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
21655-84-5,EPA1,1,-1,"C-383",Cc1nccc2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
144605-96-9,CCRIS,1,-1,,COC(=O)C1Cc2c([nH]c3ccc(cc23)[N+](=O)[O-])C(C)N1N=O,"SALVI,NA, CHOUGHULEY,AS, SHETTY,TK AND BHATTACHARYA,RK, NITROSATIONAND MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE DERIVATIVES, TOXICOL. ENVIRON.CHEM. 36(1-2):47-56, 1992"
14097-03-1,CCRIS,1,-1,,CCN(CC[N+](C)(C)C)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
35231-44-8,EPA1,0,-1,,COc1ccc2C(=CC(=O)Oc2c1)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120209-97-4,EPA1,1,-1,,Nc1ccc2nc3cc(N)ccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
389104-59-0,CCRIS,0,-1,,CC(C)(C)c1c(N)ccc2c1Cc3ccccc23,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
91-20-3,VITIC,0,-1,"NAPHTHALE",c1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
150-76-5,VITIC,0,-1,"MEQUINOL",COc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98033-22-8,EPA1,1,-1,,CN1CCc2c1ccc3ccc4ccc(O)cc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132742-04-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4C=CCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M534,EPA1,0,-1,,C[C@@H](O)CNC[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-17-2,VITIC,0,-1,"BENZIMIDA",c1ccc2[nH]cnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
66850-95-1,CCRIS,0,-1,,OC(=O)CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
152-20-5,EPA1,0,-1,,COP(=O)(OC)SC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19020-26-9,CCRIS,0,-1,,CCc1ccnc2ccccc12,"SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996"
54556-98-8,EPA1,0,-1,"PROPIVERI,PROPIVHCL",CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34430-24-5,CCRIS,0,-1,,CCC[CH-][N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
843-55-0,EPA1,0,-1,,Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42509-80-8,EPA1,1,-1,,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2393-18-2,CCRIS,0,-1,,Nc1ccc(\C=C\C(=O)O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
352-11-4,EPA1,0,-1,,Fc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-63-6,EPA1,0,-1,,Cc1ccc(C)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
627-03-2,EPA1,0,-1,"POLYDIOXA",CCOCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39501-62-7,CCRIS,1,-1,,ONc1ccc(Oc2ccccc2)cc1,"GUPTA,RL, DEY,DK AND JUNEJA,TR, MUTAGENICITY OF 4-NITRODIPHENYL ETHERAND ITS METABOLITES, TOXICOL. LETT. 34(1):13-21, 1986"
150-30-1,CCRIS,0,-1,,NC(Cc1ccccc1)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
91-95-2,EPA1,1,-1,,Nc1ccc(cc1N)c2ccc(N)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78996-87-9,CCRIS,1,-1,,Cc1cc2c(O)cccc2c3cc4ccccc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
81840-15-5,EPA1,0,-1,"DR9805258",COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-54-4,EPA1,0,-1,"DR9601704",CCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4560-58-1,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
10353-98-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3C=Cc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
2223-82-7,EPA1,0,-1,,CC(C)(COC(=O)C=C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103088-83-1,EPA1,1,-1,,O=C1C=Cc2ccc3c(ccc4ccccc34)c2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
608-25-3,VITIC,0,-1,,Cc1c(O)cccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
85-83-6,EPA1,1,-1,"SUDAN-4",Cc1ccccc1N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80266-02-0,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4cc(ccc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
6754-13-8,EPA3,0,-1,,C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@]3(C)[C@H]1C=CC3=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2307-69-9,CCRIS,1,-1,,CC(C)OS(=O)(=O)c1ccc(C)cc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
102877-14-5,CCRIS,0,-1,,Nc1cccc2nc3cccc(N)c3nc12,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
NOCAS_M323,EPA1,0,-1,,CN(C)CC[C@@H](c1ccccc1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-00-5,EPA2,1,-1,,[O-][N+](=O)c1ccc(Cl)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
13925-00-3,EPA1,0,-1,,CCc1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58139-51-8,EPA3,1,-1,,Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
215226-73-6,CCRIS,1,-1,,OC(=O)\C(=C(\CCl)/C(Cl)Cl)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
556-18-3,CCRIS,0,-1,,Nc1ccc(C=O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
87976-77-0,CCRIS,1,-1,,OS(=O)(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,"WATABE,T, HAKAMATA,Y, HIRATSUKA,A AND OGURA,K, A 7-HYDROXYMETHYLSULFATE ESTER AS AN ACTIVE METABOLITE OF THE CARCINOGEN,7-HYDROXYMETHYLBENZ[A]ANTHRACENE, CARCINOGENESIS 7(2):207-214, 1986"
6837-97-4,EPA3,1,-1,,Oc1ccc(Cl)c2C(=O)c3c(O)ccc(Cl)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
156-51-4,EPA2,1,-1,,OS(=O)(=O)ONNCCc1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
4836-66-2,CCRIS,1,-1,,OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
156243-44-6,EPA1,1,-1,,CNc1ccc2ncc(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42464-80-2,CCRIS,0,-1,,CC(=O)Nc1cccc2ncccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
676-46-0,CCRIS,0,-1,"CYCLOPLAT,MALATE,KMALATE",OC(CC(=O)O)C(=O)O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
160637-28-5,CCRIS,1,-1,,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(C)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
71439-68-4,CCRIS,1,-1,,C1CN=C(N\N=C\c2c3ccccc3c(\C=N\NC4=NCCN4)c5ccccc25)N1,"VENITT,S, CROFTON-SLEIGH,C, AGBANDJE,M, JENKINS,TC AND NEIDLE,S,ANTHRACENE-9,10-DIONES AS POTENTIAL ANTICANCER AGENTS: BACTERIAL MUTATIONSTUDIES OF AMIDO-SUBSTITUTED DERIVATIVES REVEAL AN UNEXPECTED LACK OFMUTAGENICITY, J. MED. CHEM. 41:3748-3752, 1998"
15444-20-9,EPA1,1,-1,"LYSICAMIN",COc1cc2ccnc3C(=O)c4ccccc4c(c1OC)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1555-94-8,EPA1,0,-1,,CCOc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-41-7,CCRIS,0,-1,"BW-24",O=C(\C=C\c1ccccc1)c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
105-39-5,EPA1,0,-1,,CCOC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131524-41-9,CCRIS,0,-1,,O\N=C\c1cccc[n+]1CCOCC#C,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-1-(2'PROPARGYLOXYETHYL)PYRIDINIUM CHLORIDE IN THE AMESSALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. ARMY MEDICAL RESEARCH ANDDEVELOPMENT COMMAND, NTIS AD-A212646, 1989"
527-61-7,EPA1,0,-1,,CC1=CC(=O)C=C(C)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
555-77-1,EPA1,0,-1,"TRICLMETN,TRICLMHCL",ClCCN(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3077-85-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2[nH]c3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105928-88-9,CCRIS,1,-1,,NC(CN=N#N)C(=O)O,"OWAIS,WM, RONALD,RC, KLEINHOFS,A AND NILAN,RA, SYNTHESIS ANDMUTAGENICITY OF THE TWO STEREOISOMERS OF AN AZIDE METABOLITE (AZIDOALANINE),MUTAT. RES. 175(3):121-126, 1986"
90223-04-4,CCRIS,0,-1,,Cn1c(N)nc2cc(O)ccc12,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
81593-11-5,CCRIS,1,-1,,CS(=O)(=O)N1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
4812-40-2,CCRIS,1,-1,"HOMETRONI",OCCn1c(CO)ncc1[N+](=O)[O-],"CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987"
50-24-8,EPA1,0,1,"PDNISOLON",C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149127-57-1,CCRIS,0,-1,,CCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
79-20-9,VITIC,0,-1,"MEACETATE",COC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
79-00-5,VITIC,0,-1,,ClCC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100288-36-6,CCRIS,0,-1,,CC1C=C(C=O)C(C=O)C(O)C2CC(C)(C)CC12,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
81-14-1,VITIC,0,-1,,CC(=O)c1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1068-57-1,EPA1,1,-1,"ACHYDRAZI",CC(=O)NN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2835-95-2,VITIC,1,-1,,Cc1ccc(N)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107456-13-3,CCRIS,0,-1,,CCCCOC(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
343-27-1,EPA3,1,-1,"HARMINE",COc1ccc2c(c1)[nH]c3c(C)nccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
87625-62-5,CCRIS,1,-1,,CC1CC2(OC3OC(CO)C(O)C(O)C3O)C=C(C)C4(CC4)C(C)(O)C2C1=O,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
88598-58-7,CCRIS,0,-1,,[O-][N+](=O)c1c2CCCCc2c3ccc4cccc5ccc1c3c45,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
149396-89-4,CCRIS,0,-1,,Cn1c(ncc1[N+](=O)[O-])C(O)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
1838-56-8,EPA1,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7597-18-4,CCRIS,1,-1,"NO2INDAZ6",[O-][N+](=O)c1ccc2c[nH]nc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
13675-34-8,EPA1,0,-1,,CC(=C)C(=O)OCCCCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
575-41-7,EPA3,0,-1,,Cc1cc(C)c2ccccc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M471,EPA1,0,-1,,CCCCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-67-3,CCRIS,0,-1,,Cc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
140460-97-5,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cc5c(ccc6ccccc56)nc34)C1O,"CHANG,RL, BATTISTA,S, WONG,CQ, KUMAR,S, KOLE,PL, SIKKA,HC, BALANI,SK,JERINA, DM, CONNEY,AH AND WOOD,AW, BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OFFOUR OPTICALLY ACTIVE BAY-REGION 10,11-DIOL-8,9-EPOXIDES OF THE NITROGENHETEROCYCLE DIBENZ[A,H]ACRIDINE, CARCINOGENESIS 14(11):2233-2237,1993"
138805-29-5,CCRIS,1,-1,,Cc1ccc(N)cc1N=Nc2cc(N)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
51-44-5,VITIC,0,-1,,OC(=O)c1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
36274-29-0,EPA1,0,-1,,Cc1ncc2CCCc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
357204-50-3,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc2ccccc2c1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
33868-17-6,EPA2,1,-1,,CN(N=O)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
1897-45-6,VITIC,0,-1,"CHLOROTHA",Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
271-89-6,VITIC,0,-1,,o1ccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81-88-9,EPA1,1,-1,"RHODAMINB",CCN(CC)c1ccc2c(c3ccccc3C(=O)O)c4ccc(cc4[o+]c2c1)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-97-0,EPA1,1,-1,"BROMETENA,METHENAMI,METHENABZ,METHENABO,METHENAET,METHENHBR,METHENHCL,METHENAHI,METHENMGS,METHENMET,METHENAPH,METHENRES,METHENAGN,METHENCOC",C1N2CN3CN(CN1C3)C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M460,EPA1,0,-1,,C[N@+]1([O-])CCC[C@@H]1c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2835-68-9,EPA1,0,-1,"AMINOBEN4",NC(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4548-53-2,EPA1,0,-1,,Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50618-02-5,CCRIS,1,-1,,COc1ccc(cc1)C2OC2C,"KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999"
621-95-4,EPA1,1,-1,,Nc1ccc(CCc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
218-01-9,EPA1,1,-1,"CHRYSENE",c1ccc2c(c1)ccc3c4ccccc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24245-98-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nscc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
2437-29-8,VITIC,0,-1,"MALACHIGR,MALACGROX",CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117-61-3,VITIC,0,-1,,Nc1ccc(c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13132-28-0,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2cccc3cccc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
108-21-4,VITIC,0,-1,"IPRACETAT",CC(C)OC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53757-30-5,EPA3,1,-1,,[O-][N+](=O)c1oc(\C=C/c2csc(NC=O)n2)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116374-64-2,CCRIS,1,-1,,COC(=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
17241-59-7,EPA1,0,-1,,OCc1ccc2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54292-63-6,CCRIS,0,-1,,CCN(CC)c1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
110-49-6,EPA3,1,-1,,COCCOC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
80214-83-1,CCRIS,0,-1,,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)\C(=N\OCOCCOC)\C(C)C(O)C1(C)O,"ARUGA,F, NAGASAWA,Y AND WADA,H, MUTAGENICITY STUDY ON9-[O-[(2-METHOXYETHOXY)METHYL]OXIME] ERYTHROMYCIN (RU28965) IN BACTERIA, YAKURITO CHIRYO 16(11):4437-41, 1988"
23537-16-8,CCRIS,0,-1,,Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1)O,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
613-50-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ncccc2c1,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
191861-16-2,CCRIS,1,-1,,Fc1cc2cccnc2c3cccnc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
106532-69-8,CCRIS,1,-1,,CCCCCCCC(=O)\N=C\1/SN(C(=O)CCCCCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
6149-33-3,CCRIS,1,-1,,Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
17722-71-3,EPA1,0,-1,,OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79-41-4,EPA1,0,-1,"EUDRARSRL,DR0003810,METHACRYL,POLMEAMET,DR0018086,PVAPMETHA",CC(=C)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
607-59-0,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54-88-6,EPA1,1,-1,,CN(C)c1ccc(N=Nc2ccccc2)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23250-39-7,EPA1,1,-1,,Nc1c2ccccc2nc3ccc(Cl)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93106-60-6,EPA1,1,-1,"ENROFLOXA",CCN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118745-12-3,CCRIS,1,-1,,CCC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
NOCAS_M218,EPA1,1,-1,,BrC[C@@H](Br)COP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74340-04-8,CCRIS,1,-1,,OC1C=Cc2c(cc3c4ccccc4c5c6ccccc6cc2c35)C1O,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
4463-22-3,EPA1,1,-1,,CC(=O)N(O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2212-99-9,CCRIS,1,-1,,CC1(C)CC2C=C(C=O)C34CC3(C2C1)C(=O)OC4O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
NOCAS_M90,EPA1,1,-1,,C[C@@]1(CO1)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
31464-26-3,EPA1,1,-1,,CN(CCC#N)c1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26761-45-5,EPA3,1,-1,,CCCCCCC(C)(C)C(=O)OC[C@@H]1CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116-14-3,VITIC,0,-1,"POLYTEF",FC(=C(F)F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
138914-14-4,CCRIS,0,-1,,C[C@H](CO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2390-59-2,EPA1,1,-1,,CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15356-70-4,EPA3,0,-1,,CC(C)[C@H]1CC[C@H](C)C[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
117066-30-5,CCRIS,1,-1,,OC1C=Cc2c(ccc3nc4ccc5ccccc5c4cc23)C1O,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
NOCAS_M84,EPA1,1,-1,,CC[C@@]12O[C@]1(C(=O)OC)C(=O)O[C@H]2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M245,EPA1,1,-1,,CCCCCCOC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85977-49-7,EPA1,1,-1,"TCNU",CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-50-1,EPA2,0,-1,,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
NOCAS_M461,EPA1,0,-1,,CCCCCCCCC\C=C\C[C@H]1CC(=O)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
183249-38-9,CCRIS,0,-1,,CC1C=Cc2ccc3ccc4ccccc4c3c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
37151-16-9,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
151378-31-3,CCRIS,1,-1,,OC1C(O)c2cccc3c4cc5ccccc5cc4C6(OC16)c23,"MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993"
1169-60-4,EPA1,1,-1,,COC(=O)c1cc2OCOc2c3c4cccc(OC)c4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M426,EPA1,0,-1,,C[C@@H]1C(C)(C)c2cc(C)c(cc2C1(C)C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10396-63-1,CCRIS,0,-1,,OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(O)C1O,"PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADORI COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987"
110786-18-0,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1COC(=O)c2ccccc2,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
1609-93-4,CCRIS,1,-1,,OC(=O)\C=C\Cl,"CONNORS,TF, STUART,JD AND COPE,JB, CHROMATOGRAPHIC AND MUTAGENICANALYSES OF 1,2-DICHLOROPROPANE AND 1,3-DICHLOROPROPYLENE AND THEIR DEGRADATIONPRODUCTS, BULL. ENVIRON. CONTAM. TOXICOL. 44(2):288-293, 1990"
81943-37-5,CCRIS,1,-1,,CC(=O)OCN(N=O)c1ccccc1,"GOLD,B AND SALMASI,S, CARCINOGENICITY TESTS OFACETOXYMETHYLPHENYLNITROSAMINE AND BENZENEDIAZONIUM TETRAFLUOROBORATE IN SYRIANHAMSTERS, CANCER LETT. 15:289-300, 1982"
96-54-8,EPA1,0,-1,,Cn1cccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
574-25-4,EPA1,1,-1,"MERCAPURR",OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(S)ncnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
144561-63-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc4CCCCc4cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
357204-48-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
137-07-5,CCRIS,1,-1,"AMINOTPH2",Nc1ccccc1S,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
88-44-8,EPA1,0,-1,,Cc1ccc(N)c(c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135086-92-9,CCRIS,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccccc4,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
56-04-2,EPA2,0,-1,"METHIOURA",Cc1cc(O)nc(S)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
NOCAS_M129,EPA1,1,-1,,ClC(Cl)(Cl)SN1C(=O)[C@@H]2CC=CC[C@H]2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6203-18-5,CCRIS,0,-1,,CN(C)c1ccc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
16568-02-8,EPA1,0,-1,,C\C=N\N(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M301,EPA1,1,-1,,CCO[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
789-07-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cccc4ccc(c1)c2c34,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
142438-60-6,CCRIS,1,-1,,COC(=O)C12OC1(C)C(C)OC2=O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
65199-11-3,CCRIS,1,-1,,O=C1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1=O,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
2106-54-9,CCRIS,0,-1,,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,"GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOXICOL.18(4):557-569, 1992"
2381-15-9,EPA1,1,-1,,Cc1ccc2cc3ccc4ccccc4c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10147-37-2,EPA1,1,-1,,CC(C)S(=O)(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16323-43-6,VITIC,0,-1,,OC(=O)\C=C\c1ccc(\C=C\C(=O)O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
183249-39-0,CCRIS,0,-1,,O=C1CCc2c3CCCc3c4c(ccc5ccccc45)c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
5116-24-5,EPA1,1,-1,,OC[C@H]1O[C@H](C[C@H]1O)N2C=C(CO)C(=O)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18559-59-6,CCRIS,0,-1,"TRETOQUIN,TRETQUHCL",COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC,"STOYANOV,I, NIKOLOV,I, CHERNOZEMSKII,I AND STOICHEV,I, ASSESSMENT FORMUTAGENICITY OF 10 PHARMACEUTICAL PRODUCTS FOLLOWING AMES, MICRONUCLEUS, ANDSPERM MORPHOLOGY TESTING,TOXIC. ASSESS. 2(2):207-215, 1987"
18296-45-2,EPA1,1,-1,,CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C)[C@]23CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99124-76-2,CCRIS,1,-1,,NC(CCCCNC=CC=O)C(=O)O,"PLASTARAS,JP RIGGINS,JN OTTENEDER,M AND MARNETT,LJ, REACTIVITY ANDMUTAGENICITY OF ENDOGENOUS DNA OXOPROPENYLATING AGENTS: BASE PROPENALS,MALONDIALDEHYDE, AND N-OXOPROPENYLLYSINE, CHEM. RES. TOXICOL. 13(12):1235-1242,2000"
104-67-6,CCRIS,0,-1,"DR0036884",CCCCCCCC1CCC(=O)O1,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
140-29-4,VITIC,0,-1,,N#CCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
90594-13-1,EPA1,1,-1,,Nc1cnc2c(c1)nc3ccccn23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17564-64-6,EPA1,1,-1,,ClCN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
843-23-2,CCRIS,1,-1,,CC(=O)N(O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
38914-97-5,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35281-32-4,EPA3,1,-1,,C1Cc2cc3cccc4ccc5cc6cccc1c6c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
33757-42-5,EPA1,1,-1,,CC(=O)Nc1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106532-71-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3)\c2c1)C(=O)c4ccccc4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
612-25-9,CCRIS,0,-1,,OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
146683-80-9,CCRIS,1,-1,,Cc1cccc2C3OC3c4cc5ccccc5cc4c12,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
NOCAS_M58,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@H](OC2=O)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62641-69-4,EPA3,1,-1,,Cc1c2ccccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146795-30-4,CCRIS,1,-1,,Cc1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
NOCAS_M161,EPA1,1,-1,,Cc1ccccc1OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114-26-1,EPA1,1,-1,"PROPOXUR",CNC(=O)Oc1ccccc1OC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96196-27-9,VITIC,1,-1,,Cc1cc(N)ccc1c2ccc(N)cc2C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
134-09-8,CCRIS,0,-1,"ANTHRAMEN",CC(C)C1CCC(C)CC1OC(=O)c2ccccc2N,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
668-17-7,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
78-79-5,VITIC,0,-1,,CC(=C)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98911-07-0,EPA1,1,-1,,CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51481-10-8,CCRIS,0,-1,,CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O,"KNASMUELLER,S, BRESGEN,N, KASSIE,F, MERSCH-SUNDERMANN,V, GELDERBLOM,W,ZOEHRER,E AND ECKL,PM, GENOTOXIC EFFECTS OF THREE FUSARIUM MYCOTOXINS, FUMONISINB1, MONILIFORMIN AND VOMITOXIN IN BACTERIA AND IN PRIMARY CULTURES OF RATHEPATOCYTES, MUTAT. RES. 391(1,2):39-48, 1997"
497-19-8,EPA1,0,-1,"ALCO3,ALHYDCARB,NH4BICARB,BACO3,DR0005597,CABICARBO,CARBALDRA,CARBICARB,H2CO3,CUCO3,FECO3,HYDROTALC,LICARBONA,MGCO3,MNCO3,KHCO3,NASESQUIC,ZNCO3",OC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3811-49-2,CCRIS,1,-1,,COP1(=S)OCc2ccccc2O1,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
NOCAS_M325,EPA1,0,-1,,C[C@@]12CC[C@H](C[C@@H]1O2)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M352,EPA1,0,-1,,C[C@H](CCl)OP(=O)(O[C@H](C)CCl)O[C@H](C)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
11041-12-6,CCRIS,0,-1,,CCC(C)c1cccc(c1)C(C)CC(CC)c2ccc(C[N+](C)(C)C)cc2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
1874-23-3,CCRIS,1,-1,,COC(=O)c1oc(cc1)[N+](=O)[O-],"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
133831-61-5,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SSC(=C(Cl)Cl)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-50-4,VITIC,1,-1,"AMINOTIAZ",Nc1nccs1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
84174-21-0,EPA1,1,-1,,CN(Cc1ccc(F)cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87-61-6,VITIC,0,-1,,Clc1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1689-89-0,CCRIS,0,-1,"NITROXINI",Oc1c(I)cc(cc1[N+](=O)[O-])C#N,"YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985"
122-99-6,VITIC,0,-1,"PHENOXETO",OCCOc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94-11-1,EPA1,0,-1,,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6789-88-4,VITIC,0,-1,,CCCCCCOC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
42576-02-3,CCRIS,1,-1,,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],"OGURI,A, KARAKAMA,K, ARAKAWA,N, SUGIMURA,T AND WAKABAYASHI,K,DETECTION OF MUTAGENICITY OF DIPHENYL ETHER HERBICIDES IN SALMONELLA TYPHIMURIUMYG1026 AND YG1021, MUTAT. RES. 346(1):57-60, 1995"
609-20-1,VITIC,1,-1,,Nc1cc(Cl)c(N)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6923-22-4,EPA1,1,-1,"MONOCROTO",CNC(=O)\C=C(/C)\OP(=O)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M446,EPA1,0,-1,,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OC\C=C\c2ccccc2)c3cccc(c3)[N+](=O)[O-])O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99520-59-9,EPA1,1,-1,,Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
481-42-5,EPA1,1,-1,"PLUMBAGIN",CC1=CC(=O)c2c(O)cccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
638-07-3,EPA1,0,-1,,CCOC(=O)CC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67-72-1,VITIC,0,-1,"HEXACLETH",ClC(Cl)(Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13301-61-6,CCRIS,1,-1,,CCN(CCC#N)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-],"UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005"
3048-64-4,CCRIS,0,-1,,C=CC1CC2CC1C=C2,"VERGNES,JS AND BALLANTYNE,B, INVESTIGATIONS ON THE IN VITRO AND INVIVO GENOTOXIC POTENTIAL OF 5-VINYL-2-NORBORNENE, J. APPL. TOXICOL.18(2):129-142, 1998"
135-20-6,EPA1,1,-1,"CUPFERRON",ON(N=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-68-6,VITIC,0,-1,"METAURINN",CNCCS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
156-43-4,VITIC,1,-1,"PHENETIDP",CCOc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M43,EPA1,1,-1,,C(Oc1ccc2sncc2c1)[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M29,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
73819-63-3,CCRIS,0,-1,"261-115",NC(=N)c1ccc2cc([nH]c2c1)C(=N)N,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
NOCAS_M421,EPA1,0,-1,,C[C@@H](O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M258,EPA1,1,-1,,CCc1cc(O)cc2c3CCO[C@@](CC)(CC(=O)O)c3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
9000-30-0,CCRIS,0,-1,,CCC1OC(CO)C(COCC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC)C(O)C2O)C(O)C1O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
530-62-1,EPA1,0,-1,,O=C(n1ccnc1)n2ccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
557-30-2,CCRIS,0,-1,,O\N=C\C=N\O,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
5418-93-9,EPA1,0,-1,,Nc1nc2cc(Cl)ccc2[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7226-23-5,EPA1,0,-1,,CN1CCCN(C)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135325-62-1,CCRIS,1,-1,,BrCc1ccc2cccc3c4ccccc4c1c23,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
106532-74-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)cc3)\c2c1)C(=O)c4ccc(Cl)cc4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
51856-71-4,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
86334-96-5,CCRIS,0,-1,,CC(N(CC1(O)CCC(O)C(O)C1O)N=O)C(=O)O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
111-90-0,VITIC,0,-1,"DIETGLYET",CCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
156-10-5,EPA2,1,-1,,O=Nc1ccc(Nc2ccccc2)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
1466-88-2,CCRIS,1,-1,,[O-][N+](=O)c1ccccc1\C=C\C=O,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
42583-46-0,CCRIS,1,-1,,COc1cc2OC3OC4OC4C3c2c5OC(=O)C6=C(CCC6=O)c15,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
3328-25-4,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3C=CC4(CC(O)CCC4(C)C3CCC12C)OO,"SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986"
5464-79-9,EPA3,1,-1,,COc1cccc2sc(N)nc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2402-78-0,EPA1,0,-1,,Clc1cccc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-81-9,VITIC,0,-1,"ISOBUTYLA,JM-122,JM-2,JM-222",CC(C)CN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63041-77-0,EPA1,1,-1,,Cc1cccc2c1cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5306-96-7,EPA1,0,-1,,Cc1c(C)c(N)ccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80440-44-4,CCRIS,0,-1,,O=C1c2cccc3cccc(c4ccc5ccccc5c14)c23,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
633-65-8,VITIC,0,-1,"BERBERINE,BERBERICL,BERBERICI,BERBERINS",COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1147-55-3,EPA1,1,-1,,CC(=O)Nc1ccc2c(Cc3cccc(O)c23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-74-6,EPA1,0,-1,"MCPA",Cc1cc(Cl)ccc1OCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17024-17-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ccc3ccccc23,"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
96-18-4,VITIC,1,-1,,ClCC(Cl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
148021-80-1,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4CCC(=O)c4ccc23)C1O,"BOYD,GW, YOUNG,RJ, HARVEY,RG, COOMBS,MM AND IOANNIDES,C, THEMETABOLISM AND ACTIVATION OF 15,16-DIHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE BYCYTOCHROME P-450 PROTEINS, EUR. J. PHARMACOL., ENVIRON. TOXICOL. PHARMACOL.SECT. 228(5-6): 275-282, 1993"
4651-67-6,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4CC3=O,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
2243-78-9,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(N)cc2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142762-84-3,CCRIS,1,-1,,COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl,"LALONDE,RT, XIE,S AND BU,L, TEST OF CHIRAL RECOGNITION IN THESALMONELLA TYPHIMURIUM (TA100) MUTAGENICITY OF MUCOCHLORIC ACID-CYSTEINEADDUCTS, ENVIRON. MOL. MUTAGEN. 22(3):181-187, 1993"
58957-92-9,CCRIS,1,-1,,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C,"COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985"
448-19-1,VITIC,1,-1,,COc1cc(F)ccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
29700-20-7,CCRIS,1,-1,"PERLOLYRI",OCc1oc(cc1)c2[nH]ccc3c4ccccc4nc23,"OSHITA,I, KANAMORI,H, MIZUTA,M AND SAKAMOTO,I, A MUTAGENICBETA-CARBOLINE DERIVATIVE IN SOY SAUCE, SHOKUHIN EISEIGAKU ZASSHI 32(4):272-277,1991"
131119-02-3,CCRIS,1,-1,,Cn1c2ccccc2c3nn[n+]([O-])c(C(=O)OCCCl)c13,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
179073-71-3,CCRIS,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)c5C(Cc1c25)OS(=O)(=O)O,"JEONG,HK, SHLYANKEVICH,M AND SURH,YJ, INTRINSIC MUTAGENICITY ANDELECTROPHILICITY OF 1-SULFOOXY-3-METHYLCHOLANTHRENE: IMPLICATIONS FOR METABOLICACTIVATION OF THE CARCINOGEN 3-METHYLCHOLANTHRENE, BIOCHEM. MOL. BIOL. INT.37(5):885-893, 1995"
174794-16-2,CCRIS,0,-1,,CCC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
578-68-7,CCRIS,0,-1,"AMINOQUI4",Nc1ccnc2ccccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
13394-86-0,EPA1,1,-1,,Cc1ccccc1c2ccc(N)c(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64-02-8,EPA1,0,-1,"PIPEREDCA,EDTA-CONA,DICOBALTE,EDTAK2,EDTANA,EDTA,EDTAFE,DR9509202,EDTA-ZN,EDTAZNNA3,EDTACR,EDTACU,EDTACUCA,EDTAZNCA,GD-EDTA,DR9801051,DR9801052,EDTA-MGNA,EDTANACA,FEREDETAT",OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89873-24-5,CCRIS,1,-1,,N#N=Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
39081-15-7,EPA1,1,-1,,Oc1cccc2cc3c4ccccc4c5ccccc5c3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
915-67-3,EPA2,0,-1,"AMARANTH",Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
131-53-3,VITIC,1,-1,"DIOXYBENZ",COc1ccc(C(=O)c2ccccc2O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4130-42-1,EPA1,0,-1,,CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
157730-35-3,EPA1,1,-1,,Cn1c(N)nc2nc3cnccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16533-72-5,CCRIS,0,-1,"EP-0",OC(=O)C1OC1C(=O)O,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
96-45-7,EPA1,1,-1,"ETHTHIOUR",S=C1NCCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3096-62-6,EPA1,1,-1,,Cc1cccc(NO)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-95-4,VITIC,0,-1,"TRICLPHEN,TRICLOFEP",Oc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58917-91-2,CCRIS,1,-1,,OC1=c2c(O)cc3cccc4ccc(c2c34)C56CCCCC15O6,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
112575-92-5,CCRIS,1,-1,,O[C@H]1C=C2c3cc4ccccc4cc3c5cccc([C@@H]1O)c25,"WEYAND,EH, GEDDIE,N, RICE,JE, CZECH,A, AMIN,S AND LAVOIE,EJ,METABOLISM AND MUTAGENIC ACTIVITY OF BENZO[K]FLUORANTHENE AND 3-,8- AND9-FLUOROBENZO[K] FLUORANTHENE, CARCINOGENESIS 9(7):1277-1281, 1988"
521-61-9,EPA1,1,-1,"PHYSCION",COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
482-44-0,EPA1,1,-1,"IMPERATOR",CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-17-5,EPA1,0,-1,,Nc1ccccc1C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115664-58-9,CCRIS,1,-1,,Oc1ccc2c(c1)c3cccc4c(ccc2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
99520-66-8,CCRIS,0,-1,,Oc1cc2ccc3c4ccccc4c5cc6cccc1c6c2c35,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
69527-46-4,CCRIS,1,-1,,[O-][N+](=O)c1oc(C=C(C#N)C#N)cc1,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
313-67-7,CCRIS,1,-1,"ARISTOLO1,ARISTOLNA",COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],"CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987"
148174-23-6,CCRIS,0,-1,,ClCCC(=O)\N=C\1/SN(C(=O)CCCl)c2ccccc12,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
5329-15-7,EPA1,1,-1,,COc1cc(N)ccc1NC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6309-46-2,EPA1,0,-1,,CC(=O)Oc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M66,EPA1,1,-1,,OC[C@@H](O)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28434-86-8,EPA1,1,-1,,Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17796-82-6,EPA1,0,-1,,O=C1N(SC2CCCCC2)C(=O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62826-28-2,CCRIS,1,-1,,COc1ccccc1CC2CO2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
146177-64-2,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nc(cnc13)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-70-2,VITIC,0,-1,,COc1ccc(Nc2ccc(OC)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55621-29-9,EPA3,1,-1,,CCCCN(C[C@H](O)CC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
18409-46-6,CCRIS,1,-1,,O=C\C=C\C=C\C=O,"WITZ,G, GAD,SC, TICE,RR, OSHIRO,Y, PIPER,CE AND GOLDSTEIN,BD, GENETICTOXICITY OF THE BENZENE METABOLITE TRANS,TRANS-MUCONALDEHYDE IN MAMMALIAN ANDBACTERIAL CELLS, MUTAT. RES. 240(4):295-306, 1990"
160543-15-7,CCRIS,1,-1,,Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
108-99-6,VITIC,0,-1,,Cc1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-37-8,VITIC,0,-1,"DIETETHAN,MALAMINOL",CCN(CC)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100593-23-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(N=O)c4ccc1c2c34,"FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE  AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN"
14090-00-7,CCRIS,0,-1,,COc1c(C)c(N)c(C)cc1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
NOCAS_M208,EPA1,1,-1,,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1SCCN1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
143603-79-6,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(NC(=O)C)cc3,"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
106532-78-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)\N=C\2/SN(C(=O)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc24)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
500-66-3,VITIC,0,-1,"OLIVETOL",CCCCCc1cc(O)cc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
10161-33-8,CCRIS,0,-1,,CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
24225-71-6,EPA1,1,-1,,CC(=O)N(Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
389104-55-6,CCRIS,0,-1,,CC(C)(C)c1c(N)ccc2ccccc12,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
75776-00-0,EPA1,1,-1,,CNc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1629-58-9,VITIC,1,-1,,CCC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97509-27-8,EPA1,1,-1,,O[C@@H]1C=Cc2c(cc3ccccc3c2[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1679-02-3,EPA1,0,-1,,Cc1ccc2ccc3c4ccc5c(C)cccc5c4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
372-47-4,EPA1,0,-1,,Fc1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
144651-75-2,CCRIS,0,-1,,OC(=O)C1Cc2c([nH]c3ccccc23)C(Cc4ccccc4O)N1,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
593-56-6,VITIC,0,-1,,CON,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104-87-0,EPA1,0,-1,,Cc1ccc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132059-52-0,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Br)Br)Cl,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
456-27-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7470-44-2,EPA3,1,-1,,C([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
518-83-2,EPA1,1,-1,"PURPUROXA",Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1122-54-9,VITIC,0,-1,"ACPYRIDI4",CC(=O)c1ccncc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81924-79-0,CCRIS,1,-1,,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2ccc(cc2)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
35282-72-5,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2cccc(CCl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80984-66-3,CCRIS,1,-1,,N1C2C1c3cccc4C5NC5c6cccc2c6c34,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
17413-38-6,CCRIS,0,-1,,COc1cc(O)cc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-],"PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988"
39115-11-2,EPA3,1,-1,,OC[C@H]1O[C@@H](Oc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
75-38-7,VITIC,1,-1,,FC(=C)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67-20-9,EPA2,1,-1,"NITROFURN,NITROFUNA",[O-][N+](=O)c1oc(\C=N\N2CC(=O)NC2=O)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
114-83-0,VITIC,1,-1,"ACPHENHYD",CC(=O)NNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2876-22-4,EPA1,1,-1,,Nc1cccc2nc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
749-49-5,CCRIS,0,-1,,COc1ccc2nccc(C(OC(=O)C(C)O)C3CC4CCN3CC4C=C)c2c1,"SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984"
142438-64-0,CCRIS,1,-1,,CCC1=C(C(=O)OC)C(=O)OC1C,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
635-27-8,EPA1,1,-1,,Clc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M230,EPA1,1,-1,,C[C@@H](O)CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
362-74-3,CCRIS,0,-1,,CCCC(=O)Nc1ncnc2c1ncn2C3OC4COP(=O)(O)OC4C3OC(=O)CCC,"SHIMADA,H AND EBINE,Y, MUTAGENICITY STUDIES WITH N6,O2'-DIBUTYRYLCYCLIC ADENOSINE 3',5'-MONOPHOSPHATE (DBCAMP), MUTAT. RES. 192(1):1-6,1987"
3074-00-8,EPA1,0,-1,,O=C1c2cccc3ccc4ccc5cccc1c5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-44-1,VITIC,0,-1,,Cc1cccc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60129-67-1,CCRIS,1,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
16813-36-8,EPA2,1,-1,,O=NN1CCC(=O)NC1=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
86853-93-2,CCRIS,0,-1,,O=C1c2ccccc2c3c1ccc4ccc5ccccc5c34,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
423-39-2,CCRIS,0,-1,,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I,"DODD,DE HOFFMAN,GM AND HARDY,CJ, PERFLUORO-N-BUTYL IODIDE: ACUTETOXICITY, SUBCHRONIC TOXICITY AND GENOTOXICITY EVALUATIONS, INT. J. TOXICOL.23(4):249-258, 2004"
40911-07-7,EPA3,1,-1,,CCCCN(CC[C@@H](C)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
613-12-7,EPA1,1,-1,,Cc1ccc2cc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112965-21-6,CCRIS,0,-1,,CC(\C=C\C(O)C1CC1)C2CCC3\C(=C\C=C\4/CC(O)CC(O)C4=C)\CCCC23C,"KITAGAKI,T, OGUMA,Y, YOKOTA,F, ONO,M, SHIRAKAWA,K, NAGATA,M ANDKONISHI,R, A MUTAGENICITY STUDY OF CALCIPOTRIOL (MC903),J. TOXICOL. SCI.21(SUPPL. 2):465-474, 1996"
121-89-1,VITIC,1,-1,,CC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
124-70-9,CCRIS,1,-1,,C[Si](Cl)(Cl)C=C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
546-80-5,EPA3,0,-1,"THUJONE",CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
71339-55-4,CCRIS,1,-1,,Cc1c2ccccc2c(CO)c3ccccc13,"SURH,YJ, BLOMQUIST,JC,"
36504-68-4,EPA3,1,-1,,C1Cc2cc3ccc4cccc5ccc(c2[C@@H]6O[C@H]16)c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
610-48-0,EPA1,0,-1,,Cc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3958-60-9,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1CBr,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
116911-14-9,CCRIS,1,-1,,OCC(O)C(N=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
60-29-7,VITIC,0,-1,"DIETHYLET",CCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
614-48-2,CCRIS,0,-1,,[O-][N+](=O)c1cccc(\C=C\C(=O)c2ccccc2)c1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
4261-16-9,CCRIS,1,-1,,Nc1c2ncn(Cc3ccccc3)c2nc[n+]1[O-],"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
933-88-0,EPA1,1,-1,,Cc1ccccc1C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64811-02-5,CCRIS,0,-1,,OS(=O)(=O)Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
NOCAS_M10,EPA1,1,-1,"ETHACRIDI,ETHACRILA",CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
244775-76-6,CCRIS,1,-1,,CCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
1034-41-9,VITIC,0,-1,,OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-86-2,VITIC,0,-1,"ACETOPHEO",CC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52171-93-4,EPA3,1,-1,,CC1=CCCc2c1cc(C)c3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116355-83-0,CCRIS,0,-1,"FUMONISB1",CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
336629-39-1,CCRIS,1,-1,,CCCOc1cc(c(OC)cc1N\N=C(/C(=O)C)\C(=O)Nc2ccc(cc2)[N+](=O)[O-])c3cc(OCCC)c(N\N=C(/C(=O)C)\C(=O)Nc4ccc(cc4)[N+](=O)[O-])cc3OC,"NAKPATHOM,M HINKS,D AND FREEMAN,HS, SYNTHESIS AND EVALUATION OFORGANIC PIGMENTS. 4. NEW MONOARYLIDE AND DIARYLIDE PIGMENTS, DYES PIGM.48(2):93-103, 2001"
56438-59-6,CCRIS,1,-1,,COc1ccc(CCC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
4337-51-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)NSc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
59-92-7,EPA3,1,-1,,N[C@H](Cc1ccc(O)c(O)c1)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2634-33-5,EPA1,0,-1,,Oc1nsc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
523-50-2,EPA1,0,-1,"ANGELICIN",O=C1Oc2c(C=C1)ccc3occc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
491-80-5,EPA1,0,-1,"BIOCHANIA",COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1503-91-9,EPA1,0,-1,,CC(=O)N(O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17177-50-3,CCRIS,1,-1,,OCC(O)C1CO1,"ADLER,ID, KLIESCH,U, NYLUND,L AND PELTONEN,K, IN VITRO AND IN VIVOMUTAGENICITY OF THE BUTADIENE METABOLITES BUTADIENE DIOLEPOXIDE, BUTADIENEMONOEPOXIDE AND DIEPOXYBUTANE, MUTAGENESIS 12(5):339-345, 1997"
123-31-9,VITIC,0,-1,"HYDROQUON",Oc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98114-60-4,EPA1,1,-1,,CCN=NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63358-49-6,CCRIS,0,-1,,CNC(=O)CC(N)C(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccc(O)cc3,"ONO,T, NITO,S, AOI,Y AND HIGAKI,K, MUTAGENCITY STUDIES OFASPOXICILLIN, OYO YAKURI 30(2):249-255, 1985"
55022-75-8,CCRIS,0,-1,,O1C2C1C3N=NC2C4OC34,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
26541-56-0,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27729-98-2,CCRIS,0,-1,,Fc1ccc(cc1)C2OC2C(=O)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
103-84-4,VITIC,0,-1,"ACETANILI",CC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
102-81-8,VITIC,0,-1,,CCCCN(CCO)CCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99523-86-1,CCRIS,1,-1,,Cc1ccc2nsc(N)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
102408-25-3,EPA1,1,-1,,Cn1c(N)nc2ccc3ncccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
520-18-3,EPA1,1,-1,"KAEMPFERO",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M401,EPA1,0,-1,,Oc1cccc2OC(=O)C(=Cc12)[C@@H]3CCc4ccccc4C3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
484-20-8,VITIC,1,-1,"BERGAPTEN,PSOBERAN",COc1c2C=CC(=O)Oc2cc3occc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13345-26-1,GENETOX,1,-1,,Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,"CANCER RES 36:3350-3357,1976"
66452-61-7,CCRIS,1,-1,,CC(C)Sc1cc(Cc2ccc(N)c(SC(C)C)c2)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
75-25-2,VITIC,1,-1,"BROMOFORM",BrC(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54-21-7,EPA1,0,-1,"SALICYNH4,ANACARDAT,SALICYLBI,BISUBSALI,SALICATCH,CHOLMGSAL,HISTAMSAL,IMIDAZSAL,SALICYLMG,SALICYLHG,METHENSAL,METRSALNA,NIKSALIN,PICOLAMIN,SALCOLEX,SALICYALU,SALICYLCA,SALICATCU,SALICDIET,SALICYLLI,SALICYMDO,SALICYMOR,SALICYLOL,SALICYLSR,SALICATNA,TISALICYL",OC(=O)c1ccccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13256-32-1,EPA3,1,-1,,CNC(=O)N(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
90098-04-7,CCRIS,0,-1,"REBAMIPID",OC(=O)C(Cc1cc(O)nc2ccccc12)NC(=O)c3ccc(Cl)cc3,"KANEKO,E, SHIBAHARA,T, KATO,K, AWOGI,T, ITOH,T, FUKAZAWA,Y ANDTSUSHIMOTO,G, IN VITRO MUTAGENICITY TESTS OF THE ANTIULCER AGENT(+/-)-2-(4-CHLOROBENZOYLAMINO)- 3-[2(1H)-QUINOLINON-4-YL]PROPIONIC ACID(OPC-12759), IYAKUHIN KENKYU 20(2): 492-8,1989"
71807-56-2,CCRIS,0,-1,,Cc1[nH]cnc1CSCCN=C(NCC#C)NC#N,"ISHIDA,F, KONDO,H, FUKUSHIMA,M AND KAMEI,T,MUTAGENIC EVALUATION OFETINTIDINE (BL-5641), A NOVEL HISTAMINE H2-RECEPTOR ANTAGONIST, USING REVERSEMUTATION TESTS IN BACTERIA AND FORWARD MUTATION TESTS IN V79 CHINESE HAMSTERCELLS, MUTAT. RES. 188(4):301-306, 1987"
NOCAS_M152,EPA1,1,-1,,CC(C)(COC[C@H]1CO1)COC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-06-7,VITIC,1,-1,,N=C(Nc1ccccc1)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5405-41-4,VITIC,0,-1,,CCOC(=O)CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38915-40-1,EPA1,1,-1,,CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCN(CC)CCCl)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135626-95-8,CCRIS,0,-1,,CC1(CC(O)C2(C)C(CCC3C4(C)CCCC23OC4=O)C1)C=C,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
129018-59-3,CCRIS,1,-1,,Cn1c(nc2ncc(cc12)c3ccccc3)[N+](=O)[O-],"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
475-38-7,EPA1,1,-1,"NAPHTHAZA",Oc1ccc(O)c2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106532-67-6,CCRIS,1,-1,,CC(C)CC(=O)\N=C\1/SN(C(=O)CC(C)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
19202-92-7,EPA3,0,-1,,C[C@@H]1C[C@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](O[C@]3(C)O)[C@]4(C)[C@H]1C=CC4=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
13379-35-6,EPA1,1,-1,,COc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94764-55-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)sc3ccccc23,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
298-18-0,VITIC,1,-1,,C1O[C@H]1[C@H]2CO2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33424-05-4,EPA3,1,-1,,C1O[C@@H]1c2cc3ccccc3c4ccccc24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
67450-45-7,CCRIS,0,-1,"U-48753E",CCC(=O)N(C1CCCC1N(C)C)c2ccc(Cl)c(Cl)c2,"AARON,CS, STANKOWSKI,LF JR, HARBACH,PR, VALENCIA,R, MAYO,JK,MIRSALIS,J, MAZUREK,JH, STEINMETZ,KL, WISER,SK, ZIMMER,DM AND TRZOS,RJ,COMPARATIVE MUTAGENICITY TESTING OF A DRUG CANDIDATE, U-48753E: MECHANISM OFINDUCTION OF GENE MUTATIONS IN MAMMALIAN CELLS AND QUANTITATION OF POTENTIALHAZARD, MUTAT. RES. 223(2):111-120, 1989"
149396-90-7,CCRIS,0,-1,,Cc1cc(C(O)c2ncc([N+](=O)[O-])n2C)c(O)c(c1)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
437-50-3,EPA1,1,-1,,COc1cc(O)c2C(=O)c3cc(O)ccc3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-80-1,EPA1,0,-1,"CUOLEATE,ELAIDATE,MONOETINO,MONTAN103",CCCCCCCC\C=C\CCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34041-03-7,CCRIS,1,-1,,CN(C)C(=S)SNCCNSC(=S)N(C)C,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
97-41-6,CCRIS,0,-1,,CCOC(=O)C1C(C=C(C)C)C1(C)C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
41830-80-2,EPA1,1,-1,,Nc1ccc2N=C3C(=CC(=N)c4ccccc34)Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129129-64-2,CCRIS,0,-1,,CN1C=CN(CCC[n+]2ccc(cc2)C(=O)N)C1\C=N\O,"ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-[1-(2-HYDROXYIMINOMETHYL-3-METHYL)IMIDAZOLO]-3-[1-(4-CARBOMOYLPYRIDINIUM)]-PROPANE DICHLORIDE HYDRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOMEMUTAGENICITY TEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-383:TOXICOLOGYSER-239, JULY 1989"
148193-37-7,CCRIS,0,-1,,Nc1ccc2C(=O)NSc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
104775-36-2,EPA1,0,-1,"DQ-2511",CNC(=O)c1cccc(NCC(=O)NCCc2ccc(OC)c(OC)c2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-16-4,VITIC,0,-1,,OCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6264-66-0,EPA1,1,-1,,Nc1ccc(Oc2ccc(N)c(N)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34592-47-7,EPA1,0,-1,,OC(=O)[C@@H]1CSCN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7251-61-8,EPA1,0,-1,,Cc1cnc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2068-78-2,CCRIS,0,-1,,CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
160543-06-6,CCRIS,0,-1,,Cc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
90-19-7,EPA1,1,-1,"RHAMNETIN",COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88193-04-8,EPA1,1,-1,,Cc1cc2[nH]c3cc(C)c4ccccc4c3c2c5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10353-53-4,CCRIS,1,-1,,C=CCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
5836-85-1,EPA1,1,-1,,COc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-99-4,CCRIS,0,-1,"THFA",OCC1CCCO1,"AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989"
210245-96-8,CCRIS,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2,"BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1):29-36,2000"
92382-74-6,CCRIS,1,-1,,CCN(CC)[N+](=NO)[O-],"DONOVAN,PJ, SMITH,GT, LAWLOR,TE, CIFONE,MA, MURLI,H AND KEEFER,LK,QUANTIFICATION OF DIAZENIUMDIOLATE MUTAGENICITY IN FOUR DIFFERENT IN VITROASSAYS, NITRIC OXIDE 1(2):158-166, 1997"
98096-09-4,CCRIS,1,-1,,Cc1ccc2C(=O)c3cccc4ccc1c2c34,"RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING ACTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985"
146818-20-4,CCRIS,1,-1,,CCc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
31120-85-1,CCRIS,1,-1,,CCOP(=O)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
642-83-1,CCRIS,0,-1,"ACEGLATON",CC(=O)OC1C2OC(=O)C(OC(=O)C)C2OC1=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
128753-93-5,CCRIS,0,-1,,CC12OOC1(CO)Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
1193-54-0,EPA1,1,-1,,ClC1=C(Cl)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
501-92-8,EPA1,0,-1,,Oc1ccc(CC=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-88-5,VITIC,0,-1,"DR9700475,DR9800782,EUDRAE30D",CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M9,EPA1,1,-1,,ClC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2431-96-1,EPA1,0,-1,,CCN(CC)C(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-96-0,VITIC,0,-1,,NC(=O)c1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-21-1,VITIC,0,-1,"DR9804550,ETHYLENEG",OCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106636-46-8,EPA1,1,-1,,Cc1cn2c(N=O)c(nc2s1)c3ccc(cc3)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158366-46-2,EPA1,1,-1,,CC(=O)c1c(cc([N+](=O)[O-])n1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
145241-76-5,CCRIS,1,-1,,Fc1ccc2cccnc2c1F,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
51357-79-0,CCRIS,1,-1,,Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
113058-39-2,EPA1,1,-1,,Oc1cccc2c3cc4ccccc4cc3c5ccccc5c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71-33-0,EPA1,0,-1,,O=C1NC=NC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125369-84-8,CCRIS,1,-1,,[O-][N+](=O)c1ccccc1\C=C\C=C(/C#N)\c2ccc(Br)cc2,"MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991"
99-04-7,VITIC,0,-1,,Cc1cccc(c1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2883-98-9,CCRIS,1,-1,"ASARONEAL",COc1cc(OC)c(\C=C\C)cc1OC,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
1875-48-5,EPA1,0,-1,,NN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
655-86-7,EPA1,1,-1,"DR9900399",Nc1cc2nc3ccccc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149862-57-7,CCRIS,0,-1,,CC(C)CCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
3416-21-5,CCRIS,1,-1,,Cc1ccc2cc3c4ccccc4C5OC5c3c6CCc1c26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
2458-12-0,VITIC,1,-1,,Cc1ccc(cc1N)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15562-42-2,CCRIS,0,-1,,COc1ccc2C(=O)c3nccc4cc(OC)c(OC)c(c2c1)c34,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
62018-91-1,EPA3,1,-1,,CCCCN(C[C@H](O)CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
143922-96-7,CCRIS,1,-1,,Cc1c(N)cccc1N=[N+]([O-])c2cccc(N)c2C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
114838-69-6,CCRIS,1,-1,,CC(=O)O[C@@H]1[C@]2(C)C[C@]2(C=O)C(=C3CC(C)(C)C[C@]13O)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
24903-48-8,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4c(ccc5ccncc45)cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-50-1,VITIC,1,-1,,COc1ccc(N)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6313-44-6,CCRIS,0,-1,,[O-][N+](=O)C1c2ccccc2C(=O)c3ccccc13,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
58917-67-2,CCRIS,1,-1,,OC1C2OC2c3c(cc4ccc5cccc6ccc3c4c56)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
693-98-1,VITIC,0,-1,"MEIMIDAZ2",Cc1ncc[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76150-91-9,EPA1,0,-1,,Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13256-06-9,EPA3,1,-1,,CCCCCN(CCCCC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
42397-64-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
21259-20-1,GENETOX,1,-1,,CC(C)CC(=O)OC1CC2(COC(=O)C)C(OC3C(O)C(OC(=O)C)C2(C)C34CO4)C=C1C,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
112-52-7,VITIC,0,-1,"LAURYLCHL",CCCCCCCCCCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
131119-01-2,CCRIS,1,-1,,Cn1c(CC(=O)OCCCl)c(C(=O)O)c2ccccc12,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
1028-11-1,CCRIS,0,-1,"NITROSUPY",[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2,"TEMCHAROEN,P, NERAPATTANAKID,S, TOSKULKAO,C, GLINSUKON,T, PAOVARO,CAND RUCHIRAWAT,S, MUTAGENIC ACTIVITY OF NEWLY SYNTHESIZED SULFA DRUGS TOSALMONELLA TYPHIMURIUM, MUTAT. RES. 321(4):187-195, 1994"
32692-19-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2NCCc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
81-55-0,VITIC,1,-1,,Oc1ccc(c2C(=O)c3c(C(=O)c12)c(O)ccc3[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
482-89-3,EPA3,1,-1,"INDIGOTIN",Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
59283-76-0,CCRIS,1,-1,,Cc1c(NO)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871-2875,2000"
930-68-7,VITIC,0,-1,,O=C1CCCC=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67028-20-0,EPA1,0,-1,,Cc1cccc2cc3ccc4ccccc4c3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
555-84-0,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=N\N2CCNC2=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13909-09-6,CCRIS,1,-1,"SEMUSTINE",CC1CCC(CC1)NC(=O)N(CCCl)N=O,"ASHBY,J, VOGEL,EW, TINWELL,H, CALLANDER,RD AND SHUKER,DEG,MUTAGENICITY TO SALMONELLA, DROSOPHILA AND THE MOUSE BONE MARROW OF THE HUMANANTINEOPLASTIC AGENT FOTEMUSTINE: PREDICTION OF CARCINOGENIC POTENCY, MUTAT.RES. 286(1):101- 109, 1993"
147151-64-2,CCRIS,0,-1,,CC12CCC3C(CCC4=CC(=O)NCCC34C)C1CCC2OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993"
159416-83-8,CCRIS,0,-1,,COc1cc(C)cc2c(O)c(cc(O)c12)c3c(C)cc4c(O)ccc(O)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
90597-22-1,CCRIS,0,-1,,NC1=NC(=O)N(C=C1)C2C=C(CO)C(O)C2O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
21313-86-0,CCRIS,1,-1,,Nc1[nH]cnc2nc(nc12)c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
86334-97-6,CCRIS,0,-1,,OC1CCC(O)(CN(N=O)C(Cc2ccccc2)C(=O)O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
58139-46-1,EPA3,1,-1,,[O-][N+](=O)c1ccc(s1)c2csc(NC=O)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6344-63-4,EPA1,1,-1,,Nc1cccc2c1Cc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106232-36-4,CCRIS,1,-1,,O=Nc1[nH]cnc1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
18883-66-4,CCRIS,1,-1,,CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
96563-07-4,CCRIS,1,-1,,CC1c2ccccc2c3cc(C)ccc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
597-25-1,EPA1,0,-1,,COP(=O)(OC)N1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
491-59-8,EPA1,1,-1,"CHRYSAROB",Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-87-3,EPA3,0,-1,"NERYLACET",CC(=CCC\C(=C/COC(=O)C)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
136950-74-8,CCRIS,1,-1,,CC(=O)c1ccc2[nH]c3c(C)cc(c(C)c3c2c1)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
91085-62-0,EPA1,1,-1,,Cl\C=C(\Cl)/SCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
116-54-1,EPA1,1,-1,,COC(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58683-84-4,EPA3,1,-1,,COc1cc(ccc1[N+](=O)[O-])N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
17804-35-2,VITIC,0,-1,"BENOMYL",CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1747-60-0,EPA3,1,-1,,COc1ccc2nc(N)sc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
13743-07-2,EPA2,1,-1,"HENU",NC(=O)N(CCO)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
129812-24-4,CCRIS,1,-1,,CC1=CC(=O)Oc2cc3OC4(C)OOC4(C)c3cc12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
159092-73-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3ccccc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
476-71-1,CCRIS,0,-1,"DOMESTICI",COc1cc2CCN(C)C3Cc4cc5OCOc5cc4c(c1O)c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
67019-26-5,CCRIS,0,-1,,CCCCCCCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
101489-25-2,CCRIS,0,-1,,COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
106532-72-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3Cl)\c2c1)C(=O)c4ccccc4Cl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
75-91-2,VITIC,1,-1,"BUHYPEROX",CC(C)(C)OO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112654-68-9,CCRIS,1,-1,,ClC(=C1OC(=O)C(=C1)Cl)Cl,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
13109-99-4,CCRIS,1,-1,"BA-42517",[O-][N+](=O)c1cnc(s1)N2CCCC2=O,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
124489-20-9,CCRIS,1,-1,,Cn1c(NO)nc2ncc(cc12)c3ccccc3,"BUONARATI,MH AND FELTON,JS, ACTIVATION OF 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE (PHIP) TO MUTAGENIC METABOLITES,CARCINOGENESIS(LONDON) 11(7):1133-8, 1990"
63449-41-2,EPA1,0,-1,"BENZODODE",CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
21884-44-6,EPA2,0,-1,"LUTEOSKYR",Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
65267-04-1,EPA1,1,-1,,NC(=O)CNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
279242-11-4,CCRIS,0,-1,,CC(C)(C)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
3244-90-4,EPA3,0,-1,,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
111249-52-6,CCRIS,1,-1,,Cc1cc(N)c(C)c2c3ccccc3[nH]c12,"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
4196-87-6,VITIC,0,-1,,CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129812-30-2,CCRIS,0,-1,,CC12OOC1(C)c3ccc4cccnc4c3O2,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
123-92-2,VITIC,0,-1,,CC(C)CCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M291,EPA1,1,-1,,CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CC[C@H](C=C12)C(=C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28342-33-8,EPA1,1,-1,,COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
220168-43-4,CCRIS,1,-1,,Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
1516-74-1,CCRIS,1,-1,,N#N=Nc1nc2ccccc2[nH]1,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
146-68-9,CCRIS,0,-1,,[O-][N+](=O)c1ccc(cc1)n2nc(n[n+]2c3ccc(I)cc3)c4ccccc4,"CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROCHEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990"
873-76-7,EPA1,0,-1,,OCc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
127-47-9,CCRIS,0,-1,"RETINOLAC",CC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97A AND TA102. (I), KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 37:447-452, 1986"
70222-95-6,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4C(CC(O)(Cc4c(O)c3C(=O)c12)C(=O)CO)OC5CC(C(O)C(C)O5)N(C)C,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
107210-39-9,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
6810-26-0,EPA1,1,-1,,ONc1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-11-3,VITIC,0,-1,"BESILATCA,BESILATCO",OS(=O)(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159092-80-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
125369-76-8,CCRIS,1,-1,,Cc1ccc(cc1)\C(=C\C=C\c2ccccc2[N+](=O)[O-])\C#N,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS OF 2,5-DIARYL-2,4-PENTADIENENITRILES AND THEIR SPECTRAL, FLUORESCENCE AND MUTAGENIC PROPERTIES,TOXICOL. ENVIRON. CHEM. 25(2-3):155-162, 1990"
72492-12-7,EPA1,0,-1,"SPIZOFURO",CC(=O)c1ccc2OC3(CC3)C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-42-7,EPA3,0,-1,,CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
33175-34-7,CCRIS,0,-1,,ONc1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
110-21-4,VITIC,0,-1,,NC(=O)NNC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55556-93-9,EPA3,1,-1,,OC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
83287-02-9,EPA1,1,-1,"MENISPORP",COc1ccc2c(c1)C(=O)c3c(OC)c(OC)cc4ccnc2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19622-55-0,CCRIS,1,-1,"CL-64855,CL-75805",Cn1c(ncc1[N+](=O)[O-])c2nnc(N)s2,"DE MORAIS,MA,JR, DECASSIA CAFE FERREIRA,R AND DE SOUZA FERREIRA,LC,MUTAGENIC ACTIVATION OF CL64,855, AN ANTI-TRYPANOSOMA CRUZI NITRODERIVANT, BYBACTERIAL NITROREDUCTASES, GENET. MOL. BIOL. 21(4):567-572, 1998"
67508-86-5,EPA3,1,-1,,CN[C@H]1C[C@@H](O[C@H]2C[C@](O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)C)O[C@@H](C)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
7422-80-2,EPA1,0,-1,,CCCCN(N)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3333-66-2,EPA1,1,-1,,Cc1c(C)c2c(Cl)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128-95-0,EPA1,1,-1,"DIAMANT14",Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55965-84-9,EPA1,1,-1,"KATHON-CG",CN1SC(=CC1=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-37-2,EPA3,0,-1,,Clc1cccc(Br)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98-82-8,VITIC,0,-1,"CUMENE",CC(C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
79-06-1,EPA2,0,-1,"ACRYLAMID",NC(=O)C=C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
121-17-5,VITIC,0,-1,,[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5470-37-1,CCRIS,0,-1,,CC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
120-75-2,EPA1,0,-1,,Cc1nc2ccccc2s1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
73870-33-4,EPA1,1,-1,,O=NN1CCSC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121625-60-3,CCRIS,0,-1,,CC12OC1C3CCCCC3c4ccccc24,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
83053-60-5,EPA1,0,-1,,CCCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111955-14-7,EPA1,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N(N=O)c2ccc(cc2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7763-77-1,EPA3,1,-1,,Cl[C@@H]1CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
621-96-5,EPA1,1,-1,,Nc1ccc(\C=C\c2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6190-65-4,EPA1,0,-1,,CC(C)Nc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M182,EPA1,1,-1,,CC[C@@H](C)COC(=O)\C=C\c1ccc(cc1)\N=C\c2ccc(OC)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
607-35-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2cccnc12,"DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989"
130536-38-8,CCRIS,0,-1,,OC1C=Cc2ncccc2C1O,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
91-62-3,VITIC,1,-1,,Cc1ccc2ncccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
185-70-6,EPA1,0,-1,,C1CCC2(CC1)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M224,EPA1,1,-1,,C1CC[C@H]2O[C@H]2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-67-8,EPA1,0,-1,"MESITYLEN",Cc1cc(C)cc(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-73-3,EPA2,1,-1,,[O-][N+](=O)c1ccccc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
2381-39-7,EPA1,1,-1,,Cc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86-50-0,VITIC,1,-1,"AZINPHOSM",COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25081-31-6,EPA1,1,-1,,OC(=O)CN(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117929-15-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2ccc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
72999-11-2,CCRIS,0,-1,,COC(=O)\C(=C\c1occc1)\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
17433-31-7,VITIC,0,-1,"AZAPICYL",CC(=O)NNC(=O)c1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
170660-63-6,CCRIS,1,-1,,ClC1C(=O)NC(=O)C1=C(Cl)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
77500-04-0,EPA1,1,-1,,Cc1cnc2ccc3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
163275-67-0,CCRIS,1,-1,,Fc1cccc2ccc3ncccc3c12,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
52744-22-6,CCRIS,1,-1,,CC(=O)C1(O)CC(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
1069-55-2,CCRIS,0,-1,"BUCRILATE",CC(C)COC(=O)C(=C)C#N,"RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987"
619-90-9,EPA1,1,-1,,CC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M338,EPA1,0,-1,,CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)C(=O)[C@H](O)[C@@]3(CO)[C@@]1(C)[C@@]24CO4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105427-03-0,CCRIS,1,-1,,O=C(Nc1ccccc1)C2CO2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
523-47-7,EPA3,0,-1,,CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M126,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20589-63-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34,"ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION"
446-86-6,EPA1,1,-1,"AZATHIOPR,AZATHIONA",Cn1cnc(c1Sc2[nH]cnc3ncnc23)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16665-89-7,CCRIS,0,-1,,CCc1cccc(CC)c1NC(=O)C,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
NOCAS_M372,EPA1,0,-1,,NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14953-62-9,CCRIS,1,-1,,[O-][N+](=O)c1[nH]cnc1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
106-27-4,EPA1,0,-1,"DR9607510",CCCC(=O)OCCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
493-52-7,EPA1,1,-1,"METHYLRED",CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
885-62-1,CCRIS,0,-1,,OS(=O)(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
110690-43-2,CCRIS,0,-1,"BOF-A2",CCOCN1C=C(F)C(=O)N(C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)C1=O,"SHIBAHARA,T, KANEKO,E, ITOH,T, AWOGI,T, TSUSHIMOTO,G, TAKAHASHI,N,MARSHALL,RR AND KIRKLAND,DJ, MUTAGENIC AND CLASTOGENIC PROPERTIES OF3-[3-(6-BENZOYLOXY-3-CYANO-2-PYRIDYLOXYCARBONYL)BENZOYL]-1-ETHOXYMETHYL-5-FLUOROURACIL(BOF-A2), A NEW 5-FLUOROURACIL DERIVATIVE WITH ANTITUMOR ACTIVITY,J. TOXICOL. SCI. 18(3):11-19, 1993"
3787-28-8,EPA1,1,-1,,ClC(=C(Cl)C=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
928-73-4,CCRIS,0,-1,,NC(=O)N\N=C\C(=O)O,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
163275-65-8,CCRIS,1,-1,,Fc1cnc2ccc3ccccc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
50-84-0,VITIC,0,-1,,OC(=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
304-28-9,EPA1,1,-1,,CC(=O)Nc1ccc2c(Cc3cc(NC(=O)C)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97747-88-1,CCRIS,0,1,,CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)\C=C\CO)C4CCC5=CC(=O)CCC5=C24,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
95896-78-9,EPA1,1,-1,,Cc1cnc2cc(C)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2752-54-7,CCRIS,0,-1,,CC(C)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
95-84-1,VITIC,1,-1,,Cc1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
125973-99-1,EPA1,1,-1,,ClCC1=CC(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63390-11-4,EPA1,1,-1,,Nc1ccc(cc1)c2cc(Cl)c(N)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54522-53-1,CCRIS,0,1,,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
2945-96-2,EPA1,1,-1,,COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc3c(O)c4cc(N)ccc4cc3S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62681-13-4,EPA3,1,-1,,CCOC(=O)N(CCOC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3531-19-9,CCRIS,1,-1,,Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
16757-83-8,EPA1,1,-1,,Cc1cc2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-70-2,EPA1,0,-1,,CCOc1ccccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33399-00-7,CCRIS,0,-1,"BROMFENVP",CCOP(=O)(OCC)O\C(=C/Br)\c1ccc(Cl)cc1Cl,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
10227-50-6,CCRIS,1,-1,"BA-34357",O=C1NCCN1c2nccs2,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
19083-00-2,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
134109-01-6,CCRIS,0,-1,,OC1C(O)c2c(Cl)c3ccccc3cc2c4ccccc14,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
91254-92-1,CCRIS,1,-1,,Oc1cc2cccc3ccc4ccc(c1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
60877-85-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=N\c2snc3c(Cl)cc(Cl)cc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
96839-34-8,CCRIS,0,-1,,OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184, 1989"
670-54-2,EPA1,0,-1,,N#CC(=C(C#N)C#N)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98079-51-7,CCRIS,1,-1,"LOMEFLOXA,NY-198,LOMEFLMES",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
87-44-5,EPA3,0,-1,,C\C\1=C\CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
64283-13-2,GENETOX,1,-1,,OC1C(O)c2c3ccccc3cc4ccc5cccc1c5c24,"CANCER RES 37:1757-1762,1977"
8065-48-3,EPA3,1,-1,"DEMETON",CCOP(=S)(OCC)OCCSCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
10114-58-6,VITIC,1,-1,,Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
918-00-3,EPA1,1,-1,,CC(=O)C(Cl)(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-69-5,VITIC,0,-1,,Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
525-03-1,EPA1,0,-1,,NC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
822-36-6,VITIC,0,-1,"MEIMIDAZ4",Cc1c[nH]cn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M398,EPA1,0,-1,,CCCC[C@@H](CC)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M95,EPA1,1,-1,,C([C@H]1CO1)c2ccc(Cc3ccccc3)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58-94-6,VITIC,0,-1,"CHLOROTHI,CHLOROTNA",NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M255,EPA1,1,-1,,O1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79-92-5,EPA1,0,-1,,CC1(C)[C@@H]2CC[C@@H](C2)C1=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M289,EPA1,1,-1,"MENTHONE",CC(C)[C@@H]1CC[C@@H](C)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36164-42-8,EPA1,1,-1,,CC(=O)Nc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M92,EPA1,1,-1,,O[C@@H]1Cc2cc3cccc4ccc5ccc1c2c5c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M374,EPA1,0,-1,,CC(C)CC[C@@H](C)Nc1ccc(N[C@H](C)CCC(C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91991-18-3,CCRIS,1,-1,,CC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
51-36-5,VITIC,0,-1,,OC(=O)c1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
126-99-8,VITIC,0,-1,,ClC(=C)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
70987-78-9,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)OCC2CO2,"SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993"
514-78-3,CCRIS,0,-1,"CANTHAXAN",C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)C(=O)CCC2(C)C,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
5679-89-0,EPA1,0,-1,,Cc1ccc(cc1[N+](=O)[O-])N=[N+]([O-])c2ccc(C)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53693-67-7,CCRIS,0,-1,,Nc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(N)cc4,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
32784-82-0,EPA1,1,-1,"864-T,IMPROSULF",CS(=O)(=O)OCCCNCCCOS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64099-26-9,CCRIS,1,-1,,COc1nsc2ccc(cc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
106-99-0,VITIC,1,-1,,C=CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
610-39-9,CCRIS,1,-1,,Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
2873-97-4,VITIC,0,-1,,CC(=O)CC(C)(C)NC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2310-17-0,EPA1,0,-1,"PHOSALONE",CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50782-69-9,CCRIS,0,-1,"VX",CCOP(=O)(C)SCCN(C(C)C)C(C)C,"GOLDMAN,M, ROSENBLATT,LS, WILSON,BW, KAWAKAMI,TG, CULBERTSON,MR,SCHREIDER,JP, REMSEN,JF AND SHIFRINE,M, TOXICITY STUDIES ON AGENT VX, GOV. REP.ANNOUNCE. INDEX (U.S.) 89(8):1-251, 1989"
142713-64-2,CCRIS,1,-1,,COc1cc(CNC(=O)C(C)Br)ccc1O,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
533-74-4,EPA3,1,-1,"DAZOMET",CN1CSC(=S)N(C)C1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
5806-00-8,CCRIS,0,-1,,Cc1c(cccc1[N+](=O)[O-])N=[N+]([O-])c2cccc(c2C)[N+](=O)[O-],"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
115-32-2,VITIC,0,-1,"DICOFOL",OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16338-97-9,EPA3,1,-1,,C=CCN(CC=C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
459-56-3,EPA1,0,-1,,OCc1ccc(F)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2675-77-6,VITIC,1,-1,"CHLORONEB",COc1cc(Cl)c(OC)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110-18-9,VITIC,0,-1,"DR9807509",CN(C)CCN(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4430-25-5,EPA1,0,-1,,Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4cc(Br)c(O)c(Br)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4801-39-2,VITIC,1,-1,,NCC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
93673-37-1,EPA1,1,-1,,O[C@H]1C=Cc2c(ccc3c4C=Cc5cccc(cc23)c45)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
626-17-5,EPA1,0,-1,,N#Cc1cccc(c1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-84-8,VITIC,0,-1,,O(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6146-52-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]ccc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
66789-78-4,CCRIS,0,-1,,CC(C)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
61841-39-2,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(N)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-08-7,VITIC,1,-1,,Cc1c(cccc1N=C=O)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24463-15-8,EPA1,1,-1,,OCc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86803-19-2,EPA1,1,-1,,ClCc1cccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56-55-3,VITIC,1,-1,"BENZANTHR",c1ccc2cc3c(ccc4ccccc34)cc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159092-75-8,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(cc3ccccc3c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
120404-27-5,CCRIS,0,-1,,OCCNc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
1197-01-9,VITIC,0,-1,,Cc1ccc(cc1)C(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7269-58-1,CCRIS,1,-1,,Nc1nc(NO)c2ncn(C3OC(CO)C(O)C3O)c2n1,"MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985"
138-42-1,CCRIS,0,-1,,OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
41372-08-1,EPA2,0,-1,,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
6959-47-3,VITIC,1,-1,,ClCc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
93673-33-7,CCRIS,1,-1,,O1C2C1c3c4c2cccc4cc5ccc6ccccc6c35,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
122-57-6,EPA3,1,-1,,CC(=O)\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146795-33-7,CCRIS,1,-1,,CCc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
1929-82-4,VITIC,1,-1,,Clc1cccc(n1)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
461-58-5,EPA1,1,-1,"DR9701836",NC(=N)NC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-01-0,VITIC,0,-1,"DEANOL,DEANOLHCL",CN(C)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100690-33-3,CCRIS,1,-1,,CCCCCOc1ccc(cc1)N=O,"GUPTA,RL, DEY,DK AND JUNEJA,TR, STRUCTURE-MUTAGENICITY RELATIONSHIPSWITHIN A SERIES OF PARA-ALKOXYNITROSOBENZENES, TOXICOL. LETT. 28(2-3):125-132,1985"
39179-91-4,EPA1,1,-1,,Cc1ccc(NCCCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-48-7,VITIC,0,-1,"CRESOL",Cc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111712-49-3,CCRIS,0,-1,,BrCC(Br)CCOP(=O)(OCCC(Br)CBr)OCCC(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
132297-89-3,CCRIS,1,-1,,COc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
545-06-2,EPA3,1,-1,,ClC(Cl)(Cl)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
481-39-0,EPA1,1,-1,"JUGLONE",Oc1cccc2C(=O)C=CC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6623-66-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2OC(=O)c3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
150445-98-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)nc(\C=N\OCc3ccccc3[N+](=O)[O-])n2Cc4ccc(Cl)cc4Cl,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
21490-63-1,EPA1,1,-1,,C[C@@H]1O[C@@H]1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
148-82-3,EPA3,1,-1,"MEDPHALAN",N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M190,EPA1,1,-1,,C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-21-8,EPA2,0,-1,"FLUOROURA,FURACILNA,FLUORTROM",Oc1ncc(F)c(O)n1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
3343-64-4,CCRIS,0,-1,,CCCCSCCC(N)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
82-28-0,VITIC,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
483-84-1,VITIC,1,-1,,Oc1c(cc(c2ccc(cc12)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
59804-37-4,EPA1,0,-1,,CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3520-42-1,EPA1,1,-1,,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccc(cc4S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142438-72-0,CCRIS,0,-1,,CCC1(OC1(C(=O)N)C(=O)OC)C(C)O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
80-08-0,VITIC,0,-1,"DAPSONE",Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6633-40-5,CCRIS,1,-1,,Oc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4):147-156,1996"
6428-31-5,EPA1,1,-1,,Nc1ccc(N=Nc2ccc(cc2)N=Nc3c(N)c4c(O)c(N=Nc5ccc(cc5)N=Nc6ccc(N)cc6N)c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86674-50-2,CCRIS,1,-1,,OC1C(O)c2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
98033-26-2,CCRIS,1,-1,,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
833-50-1,EPA1,0,-1,,o1c(nc2ccccc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139259-64-6,CCRIS,1,-1,,CC(C)ON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
127502-69-6,CCRIS,1,-1,,CC(C)c1cc(ccc1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
94500-54-6,EPA1,1,-1,,ClCc1cc2cccc3ccc4cc5ccccc5c1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113698-22-9,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4ccccc4[nH]c23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86439-49-8,EPA1,1,-1,,Nc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-08-1,VITIC,0,-1,,CCS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
353-59-3,VITIC,0,-1,,FC(F)(Cl)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
622-79-7,CCRIS,1,-1,,N#N=NCc1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
1484-12-4,EPA1,1,-1,,Cn1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13284-42-9,EPA1,0,-1,,CC\C=C/C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134998-76-8,EPA1,1,-1,,O=Nc1ccc2ccc3c4CCCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83-79-4,EPA3,0,-1,,COc1cc2OC[C@@H]3Oc4c5C[C@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
135295-00-0,EPA1,1,-1,,OCc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1119-40-0,VITIC,0,-1,"GLUTARDME",COC(=O)CCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
618-39-3,EPA1,0,-1,"BENZAMIDI",NC(=N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3546-41-6,EPA1,1,-1,"PYRVINIUM,PYRVINIUE",CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128-08-5,EPA1,1,-1,"BRSUCCINI",BrN1C(=O)CCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
184582-67-0,CCRIS,0,-1,,CN1c2ccc3OCCOCCOCCOCCOCCOCCOc4ccc1c(c4)C(=S)c2c3,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
7433-46-7,EPA1,0,-1,,CNC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3113-72-2,VITIC,1,-1,,Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M114,EPA1,1,-1,,[O-][N+](=O)c1ccc(O[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-35-7,VITIC,0,-1,"TAURINE",NCCS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88-21-1,EPA1,1,-1,"ORTHANILA",Nc1ccccc1S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19866-62-7,CCRIS,0,-1,,[O-][n+]1cc2ncccc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
15299-08-8,EPA1,1,-1,,Cc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2498-75-1,EPA1,1,-1,,Cc1ccc2c(ccc3cc4ccccc4cc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-14-7,EPA1,1,-1,"DMHYDRA11",CN(C)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
192-87-0,CCRIS,0,-1,,C1c2ccccc2c3c1ccc4ccc5ccccc5c34,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
119-65-3,EPA1,0,-1,"DR9606478",c1ccc2cnccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22994-85-0,CCRIS,1,-1,"BENZNIDAZ",[O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2,"FERREIRA,RCC AND FERREIRA,LCS, MUTAGENICITY OF NIFURTIMOX ANDBENZNIDAZOLE IN THE SALMONELLA/MICROSOME ASSAY, BRAZ. J. MED. BIOL. RES.19(1):19-25, 1986"
141-38-8,CCRIS,0,-1,,CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC,"CANTER,DA, ZEIGER,E, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,COMPARATIVE MUTAGENICITY OF ALIPHATIC EPOXIDES IN SALMONELLA, MUTAT. RES.172(2):105-138, 1986"
121-47-1,VITIC,0,-1,"METANILAT",Nc1cccc(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75476-80-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C=CCc2c1,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
18523-47-2,CCRIS,1,-1,,OC(=O)CCN=N#N,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
10169-02-5,EPA3,0,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(c4ccc(cc4S(=O)(=O)O)N=Nc5c(O)ccc6ccccc56)c(c3)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
70951-83-6,CCRIS,1,-1,,OC1C(O)c2c(ccc3c2ccc4ccccc34)C5OC15,"GLATT,H, WAMELING,C, ELSBERG,S, THOMAS,H, MARQUARDT,H, HEWER,A,PHILLIPS,DH, OESCH,F AND SEIDEL,A, GENOTOXICITY CHARACTERISTICS OF REVERSEDIOL-EPOXIDES OF CHRYSENE, CARCINOGENESIS 14(1):11-19, 1993"
81542-82-7,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1ccc(O)cc1C2CCCC2,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
25103-58-6,EPA3,0,-1,,CCCCC(S)(CCC)CCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98-08-8,VITIC,0,-1,,FC(F)(F)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7779-16-0,VITIC,0,-1,,Nc1ccccc1C(=O)OC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95389-75-6,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccc3ccccc3c12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
14691-88-4,EPA1,1,-1,,CC1(C)CC(N)CC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6066-82-6,EPA1,0,-1,"HOSUCCINI",ON1C(=O)CCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
141-97-9,EPA1,0,-1,"ETACETOAC",CCOC(=O)CC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124617-86-3,CCRIS,1,-1,,CC(=O)ON(OCc1ccccc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
61691-83-6,EPA3,1,-1,,COc1ccc([C@H](OC(=O)C)C=C)c2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
183249-37-8,EPA1,1,-1,,C1C=Cc2c1ccc3ccc4ccccc4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97851-13-3,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2cccc(c2O)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
92-67-1,VITIC,1,-1,"BIPHENAMP",Nc1ccc(cc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159714-85-9,CCRIS,1,-1,,CCc1c2C3OC3c4ccccc4c2cc5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
124817-06-7,CCRIS,1,-1,,OC(CN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
75-26-3,EPA1,1,-1,,CC(C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1594-56-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(SC#N)c(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
443-48-1,EPA2,1,-1,"FLAP,METRONIDA,METRONHCL",Cc1ncc([N+](=O)[O-])n1CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
57564-91-7,CCRIS,1,-1,,NC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSN=O)C(=O)O,"CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986"
603-54-3,VITIC,0,-1,,NC(=O)N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
607-30-7,EPA1,1,-1,,ONc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105467-73-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4nc5ccc6ccccc6c5cc34)C1O,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
NOCAS_M199,EPA1,1,-1,,C=CC(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114882-46-1,EPA1,1,-1,,O=Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
41122-70-7,VITIC,0,-1,,CCCCCCc1ccc(cc1)c2ccc(cc2)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
80830-42-8,CCRIS,0,-1,"RENTIAPRI",OC(=O)C1CSC(N1C(=O)CCS)c2ccccc2O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986"
147-47-7,VITIC,0,-1,,CC1=CC(C)(C)Nc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
544-63-8,VITIC,0,-1,"MYRISTATE,DR0019529",CCCCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M465,EPA1,0,-1,,C[C@@H]1OCCc2cc3c(cc12)C(C)(C)[C@@H](C)C3(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63412-06-6,EPA2,1,-1,,CN(N=O)C(=O)c1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
67508-85-4,EPA3,1,-1,,CC[C@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
103978-08-1,CCRIS,1,-1,"CP-67804",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccc(O)cc3,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
123016-76-2,CCRIS,1,-1,,NC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)O,"EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY ASSAY WITHSALMONELLA TYPHIMURIUM REVEALING BIOTRANSFORMATION OF ANTIPHYTOVIRAL SUBSTANCESBY CELL-FREE PLANT EXTRACT, ZENTRALBL. MIKROBIOL. 144(3):197-202,1989"
23355-64-8,CCRIS,1,-1,,OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)[N+](=O)[O-])c(Cl)c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
88741-68-8,EPA1,1,-1,,COc1ccc2C(=O)c3c(OC)c(OC)cc4ccnc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3351-28-8,EPA3,1,-1,,Cc1cccc2c1ccc3c4ccccc4ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
115609-71-7,EPA1,1,-1,,Cc1cnc2c(n1)c(C)cc3c2nc(N)n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
578-67-6,EPA1,1,-1,,Oc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24027-84-7,GENETOX,1,-1,,Oc1cc2cccc3ccc4c5ccccc5cc1c4c23,"PROC NATL ACAD SCI USA 72:5135-5139,1975"
131862-22-1,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2cc(oc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
102791-33-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2OC(=O)c3cccc4ccc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
113393-59-2,EPA1,1,-1,"DETERROL",CC(=C)c1ccc(C)c2ccc(CO)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M550,EPA1,0,-1,,CC(C)[C@@H]1CC[C@@H](C)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-11-7,EPA1,0,-1,,O=C1C(=O)c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
180913-77-3,EPA1,1,-1,,CC(=O)Nc1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
345667-01-8,CCRIS,1,-1,,CC(C)(C)c1cc(ccc1NO)c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
873-69-8,CCRIS,0,-1,,O\N=C\c1ccccn1,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
312304-89-5,CCRIS,1,-1,,CC(=O)OCN(CCCCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
55446-27-0,EPA3,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](O)C[C@@H]5O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
63-25-2,EPA1,1,-1,"CARBARIL",CNC(=O)Oc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155379-82-1,CCRIS,1,-1,,Cc1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
100757-60-6,EPA1,0,-1,,ClCc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51325-35-0,EPA2,1,-1,,CC(=O)Nc1nc(NC(=O)C)nc(n1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
79-27-6,VITIC,0,-1,,BrC(Br)C(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4176-53-8,EPA1,1,-1,,Nc1cccc2c1ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139495-76-4,CCRIS,1,-1,,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
108-88-3,VITIC,0,-1,"TOLUENE",Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56525-92-9,CCRIS,0,-1,,COc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
2757-90-6,EPA1,1,-1,,N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132742-02-0,CCRIS,1,-1,,[O-][N+](=O)c1c2C=CCCc2c3ccc4cccc5ccc1c3c45,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
6983-79-5,VITIC,1,-1,"ME-BIXIN",COC(=O)\C=C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)OC)/C)\C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111380-08-6,EPA1,1,-1,,Cn1cnc(c2ccccc2)c1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
218-08-6,EPA1,1,-1,,c1ccc2c(c1)ccc3c4cccnc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74006-72-7,CCRIS,0,-1,,O=C1CC2SCC=CN12,"WAKISAKA,Y, IZUMI,A AND NISHIMOTO,Y, MUTAGENICITY TEST OF 7432-S, ANORAL CEPHAM ANTIBIOTICS(I)-REVERSION TEST ON BACTERIA, CHEMOTHERAPY 37(SUPPL.1): 1073-1078, 1989"
3268-49-3,EPA1,0,-1,,CSCCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92339-11-2,CCRIS,0,-1,"IODIXANOL",CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I,"IGARASHI,M, NAKAYAMA,S, JONES,E AND SHIMADA,H, MUTAGENCITY STUDIES OFIODIXANOL, A NEW NONIONIC ISOTONIC CONTRAST MEDIUM, J. TOXICOL. SCI. 20(SUPPL.1):125-131, 1995"
153654-33-2,CCRIS,1,-1,,Oc1cc2[nH]c3ccccc3c2cc1[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
97461-43-3,CCRIS,1,-1,,COC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
82-39-3,EPA1,1,-1,,COc1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129-73-7,EPA1,0,-1,,CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
143-16-8,VITIC,0,-1,,CCCCCCNCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1195-79-5,EPA3,0,-1,,C[C@]12CC[C@H](C1)C(C)(C)C2=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
683-51-2,EPA1,1,-1,,ClC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
602-60-8,VITIC,1,-1,,[O-][N+](=O)c1c2ccccc2cc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25168-15-4,EPA3,0,-1,,CC(C)CCCCCOC(=O)Cc1cc(Cl)c(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
24519-27-5,CCRIS,0,-1,,N#CC1=C(SCCS1)C#N,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
5221-17-0,CCRIS,1,-1,,BrCC(Br)C=O,"GORDON,WP, SOEDERLUND,EJ, HOLME,JA, NELSON,SD, IYER,L, RIVEDAL,E ANDDYBING, E,THE GENOTOXICITY OF 2-BROMOACROLEIN AND 2,3-DIBROMOPROPANAL,CARCINOGENESIS 6(5):705-709, 1985"
121-88-0,EPA2,1,-1,,Nc1ccc(cc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
620-02-0,EPA1,0,-1,,Cc1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67809-14-7,EPA1,1,-1,,CN(C=O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149-32-6,CCRIS,0,-1,,OCC(O)C(O)CO,"KAWAMURA,Y, SAITO,Y, IMAMURA,M AND MODDERMAN,JP, MUTAGENICITY STUDIESON ERYTHRITOL IN BACTERIAL REVERSION ASSAY SYSTEMS AND IN CHINESE HAMSTERFIBROBLAST CELLS, REGUL. TOXICOL. PHARMACOL. 24(2, PT. 2):S261-S263,1996"
136-35-6,VITIC,1,-1,,N(N=Nc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16110-09-1,EPA1,0,-1,,Clc1ccc(Cl)nc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2154-67-8,EPA1,0,-1,,CC1(C)C=C(C(=O)O)C(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16596-38-6,EPA1,1,-1,,CC(C)CN(N)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122349-91-1,EPA1,1,-1,,Cc1cc(C)c2cc(C)c(N)cc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
579527-03-0,VITIC,1,-1,,Clc1cc(Cl)cc(c1)N2C(=O)N3C[C@H](C[C@@]3(Cc4ccc(cc4)C#N)C2=O)N=[N+]=[N-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89-58-7,VITIC,1,-1,,Cc1ccc(C)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
363-03-1,EPA1,0,-1,,O=C1C=CC(=O)C(=C1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139259-93-1,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
58139-53-0,EPA3,1,-1,,CC(=O)Nc1nc(cs1)c2cc(cs2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1582-09-8,EPA2,1,-1,"DR0026195",CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
88-14-2,EPA1,0,-1,"FUROATE-2",OC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2278-22-0,CCRIS,1,-1,,CC(=O)OO[N+](=O)[O-],"KLEINDIENST,TE, SHEPSON,PB, EDNEY,EO AND CLAXTON,LD, PEROXYACETYLNITRATE: MEASUREMENT OF ITS MUTAGENIC ACTIVITY USING THE SALMONELLA/MAMMALIANMICROSOME REVERSION ASSAY, MUTAT. RES. 157(2-3):123-128, 1985"
2646-17-5,VITIC,1,-1,,Cc1ccccc1N=Nc2c(O)ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
982-57-0,EPA3,0,-1,,O[C@H]([C@H](COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
108-64-5,EPA1,0,-1,,CCOC(=O)CC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64099-28-1,EPA1,1,-1,,COc1nsc2ccc(N)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70-25-7,EPA2,1,-1,"MNNG",CN(N=O)C(=N)N[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
NOCAS_M495,EPA1,0,-1,,[O-][N+](=O)c1ccc(cc1)[C@@H]2O[C@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63038-82-4,EPA3,1,-1,,O[C@H]1[C@H](O)c2cc3ccc4ccccc4c3cc2[C@@H]5O[C@H]15,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
160543-18-0,CCRIS,0,-1,,Cc1c2C3OC3c4ccccc4c2nc5ccc(CO)cc15,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
113600-17-2,EPA1,1,-1,,Fc1cccc2cc3c(cc12)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
116208-67-4,EPA1,1,-1,,Fc1ccc2c3cc4ccccc4cc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M200,EPA1,1,-1,,BrC[C@@H](Br)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1591-56-6,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(NC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-57-8,VITIC,0,-1,,Oc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
947-73-9,EPA1,1,-1,,Nc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-77-0,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1c(cc3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
1116-54-7,VITIC,1,-1,,OCCN(CCO)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146795-44-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
2439-35-2,VITIC,0,-1,,CN(C)CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
334-22-5,EPA1,1,-1,"NORCHLORM",ClCCNCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112368-26-0,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
70403-80-4,CCRIS,0,-1,,COc1ccc2cc3N(C)CCc4cc(OC)c(OC)c(c2c1)c34,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
163275-68-1,CCRIS,1,-1,,Fc1ccc(F)c2c1ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
1728-95-6,EPA1,1,-1,,COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-24-9,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
646-06-0,EPA1,0,-1,,C1COCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
8004-87-3,CCRIS,1,-1,,CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,"YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988"
134170-56-2,CCRIS,0,-1,,COC(=O)c1oc(N(OC(=O)C)C(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
96-11-7,EPA1,1,-1,,BrCC(Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3096-52-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3C(=O)c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
463-40-1,CCRIS,0,-1,,CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
531-82-8,EPA2,1,-1,"ACTOFURAN",CC(=O)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
32433-28-6,CCRIS,0,-1,,CC(=O)Nc1ccnc2ccccc12,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
13687-09-7,CCRIS,1,-1,"BISAZIR",CNP(=S)(N1CC1)N2CC2,"DEVI,KR AND REDDY,PP, MUTAGENICITY STUDIES OF AZIRIDINES USING HOSTMEDIATED ASSAY, MED. SCI. RES. 15(19):1175-1176, 1987"
105708-74-5,CCRIS,1,-1,,BrCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
305-03-3,VITIC,1,-1,"CHLORAMBU",OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
28124-29-0,EPA1,1,-1,,Nc1ccc2nc3c(N)cccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147318-81-8,CCRIS,0,-1,,CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc3ccccc3)C(O)C(=O)N4CSCC4C(=O)NC(C)(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
51938-13-7,EPA3,1,-1,,CCCCN(CCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
96-91-3,VITIC,1,-1,,Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
557-91-5,EPA1,0,-1,,CC(Br)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4823-47-6,VITIC,1,-1,,BrCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
133831-62-6,EPA1,1,-1,,[O-][N+](=O)c1ccccc1SS\C(=C(/Cl)\C(F)(F)F)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-63-4,VITIC,0,-1,"BUTAND114",OCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146177-58-4,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nc(C)c(C)nc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2524-03-0,CCRIS,0,-1,,COP(=S)(Cl)OC,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
103369-09-1,CCRIS,0,-1,,CC(=O)OCNC(=O)c1ccc(Cl)cc1,"OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSALMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986"
106636-48-0,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
148-53-8,CCRIS,0,-1,,COc1cccc(C=O)c1O,"MIKULASOVA,M AND BOHOVICOVA,I, GENOTOXIC EFFECT OF VANILLINDERIVATIVES, BIOLOGIA (BRATISLAVA) 55(3):229-234, 2000"
6639-36-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2sc3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
41340-36-7,EPA1,0,-1,,CCc1cccc2c(CCO)c[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33973-15-8,CCRIS,1,-1,,CC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
134-20-3,VITIC,0,-1,"MEANTHRAN",COC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81340-58-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4cccc5ccc1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
555-16-8,CCRIS,1,-1,"DR9510450",[O-][N+](=O)c1ccc(C=O)cc1,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
80-30-8,VITIC,0,-1,,Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75-11-6,EPA1,0,-1,,ICI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139495-80-0,CCRIS,1,-1,,CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
108283-49-4,CCRIS,1,-1,,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)O,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
NOCAS_M383,EPA1,0,-1,,ClC(Cl)[C@H](c1ccc(Cl)cc1)c2ccccc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132059-53-1,CCRIS,1,-1,,OC1OC(=O)C(=C1C(Br)Br)Br,"RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000"
5623-11-0,EPA1,1,-1,,CC(=O)Nc1cccc(N)c1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23696-28-8,CCRIS,1,-1,"OLAQUINDO",Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
84-24-2,EPA1,0,-1,,CCCCCC(=O)Cc1cc(O)cc2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4170-30-3,EPA3,1,-1,,C\C=C/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99520-57-7,CCRIS,0,-1,,OC1C(O)c2ccc3cccc4cc5c6ccccc6C1=c5c2c34,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
331-39-5,EPA2,0,-1,"CAFFEATE",OC(=O)\C=C\c1ccc(O)c(O)c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
191861-15-1,CCRIS,0,-1,,Fc1cnc2cccc(F)c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
142382-12-5,CCRIS,1,-1,,OC(=O)c1ccc(CCC(=O)CCC#N)cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
109-69-3,VITIC,0,-1,"BUTYLCHLO",CCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109-84-2,EPA2,1,-1,,NNCCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
2478-38-8,EPA1,0,-1,"ACETOSYRI",COc1cc(cc(OC)c1O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159394-72-6,EPA1,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)C#N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M131,EPA1,1,-1,,ClC(Cl)(Cl)C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-05-4,VITIC,0,-1,"A-105,CORVIC,DR9607341",CC(=O)OC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
585-86-4,EPA1,0,-1,"MALTITOL",OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16310-69-3,EPA3,1,-1,,C1CCc2c(C1)ccc3cc4CCc5ccccc5c4cc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
570-24-1,VITIC,1,-1,,Cc1cccc(c1N)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
51775-36-1,CCRIS,0,-1,,ClCC1(CCl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
107-51-7,CCRIS,0,-1,,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
56316-37-1,EPA3,1,-1,,CCCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98600-98-7,CCRIS,1,-1,,Cc1cc2C(O)C(O)C=Cc2c3cc4ccccc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
71-36-3,VITIC,0,-1,"BUTANOL,DR9703386",CCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17376-04-4,VITIC,0,-1,,ICCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57117-24-5,EPA3,1,-1,,CS\C(=N/OC(=O)N(C)N=O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
106532-75-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccc(Cl)c(Cl)c3)\c2c1)C(=O)c4ccc(Cl)c(Cl)c4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
29082-74-4,EPA1,0,-1,,ClC(=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68279-00-5,CCRIS,0,-1,,CCCCCCCCSCN1CN(C)C=C1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
55400-88-9,CCRIS,1,-1,,O1C2C1c3cccc4C5OC5c6cccc2c6c34,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
77-79-2,VITIC,0,-1,,O=S1(=O)CC=CC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111-66-0,VITIC,0,-1,,CCCCCCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1436-34-6,CCRIS,0,-1,,CCCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
52-24-4,VITIC,1,-1,"THIOTEPA",S=P(N1CC1)(N2CC2)N3CC3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
344-07-0,EPA1,0,-1,,Fc1c(F)c(F)c(Cl)c(F)c1F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10159-46-3,CCRIS,1,-1,,CNP(=O)(N(C)C)N(C)C,"SARRIF,AM, KRAHN,DF, DONOVAN,SM AND O'NEIL,RM, EVALUATION OFHEXAMETHYLPHOSPHORAMIDE FOR GENE MUTATIONS IN SALMONELLA TYPHIMURIUM USING PLATEINCORPORATION, PREINCUBATION, AND SUSPENSION ASSAYS, MUTAT. RES.380(1-2):167-177, 1997"
36355-01-8,EPA1,0,-1,,Brc1cc(Br)c(c(Br)c1)c2c(Br)cc(Br)cc2Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64724-48-7,CCRIS,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)C,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
144280-50-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2oc3ccc(cc3c2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-14-2,VITIC,0,-1,,ClCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
135-23-9,VITIC,0,-1,"METHAPYRI,METHAPFUM,METHPYHCL",CN(C)CCN(Cc1cccs1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117-80-6,EPA1,1,-1,"DICHLONE",ClC1=C(Cl)C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
954-46-1,EPA1,1,-1,,[O-][N+](=O)c1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
476-60-8,EPA1,1,-1,,Oc1ccc(O)c2c(O)c3ccccc3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66-81-9,EPA3,0,-1,,C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](O)CC2CC(=O)NC(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
121-92-6,VITIC,1,-1,"NITROBENM",OC(=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
121-50-6,EPA1,0,-1,,Nc1cc(ccc1Cl)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130536-45-7,CCRIS,0,-1,,C1Cc2ncccc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
105-76-0,EPA1,0,-1,,CCCCOC(=O)\C=C/C(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38252-74-3,EPA3,1,-1,,CCCCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
115084-48-5,CCRIS,0,-1,,Nc1ccc(Cc2cc(O)c(N)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
185-75-1,CCRIS,1,-1,,C1COCC2(C1)CO2,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
62641-70-7,EPA3,1,-1,,Cc1c2ccccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
70883-13-5,CCRIS,1,-1,,CCSc1cc(Cc2ccc(N)c(SCC)c2)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
594-70-7,CCRIS,0,-1,,CC(C)(C)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
821-95-4,EPA1,0,-1,,CCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M408,EPA1,0,-1,,CCC[C@@H](C)C[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
606-37-1,VITIC,1,-1,,[O-][N+](=O)c1cc(c2ccccc2c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
29761-21-5,VITIC,0,-1,,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1522-92-5,VITIC,1,-1,,OCC(CBr)(CBr)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
519-23-3,EPA1,1,-1,"ELLIPTICI",Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
162022-85-7,CCRIS,0,-1,,[O-][n+]1cc2ccncc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
1516-21-8,EPA1,1,-1,,COc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
333-41-5,VITIC,0,-1,"DIAZINON",CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111-69-3,VITIC,0,-1,,N#CCCCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1825-21-4,VITIC,1,-1,,COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
115084-47-4,CCRIS,1,-1,,Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
119-27-7,EPA1,1,-1,,COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105052-39-9,EPA1,1,-1,"R-7779",COc1ccc2C=C(Oc3cccc1c23)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56-57-5,CCRIS,1,-1,"NITROQUOX",[O-][N+](=O)c1cc[n+]([O-])c2ccccc12,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
39515-41-8,CCRIS,0,-1,"FENPROPAT",CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,"RYU,JC, KIM,KR, KIM,HJ, RYU,EK, LEE,SY, JUNG,SO, YOUN,JY, KIM,MH ANDKWON,OS, EVALUATION OF THE GENETIC TOXICITY OF SYNTHETIC CHEMICALS (II), APYRETHROID INSECTICIDE, FENPROPATHRIN, ARCH. PHARMACOL. RES. 19(4):251-257,1996"
NOCAS_M155,EPA1,1,-1,,CC(C)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-49-8,EPA1,0,-1,,Cc1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M510,EPA1,0,-1,,O[C@@H]1OCC=C2OC(=O)C=C12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-49-4,VITIC,0,-1,,O=C=Nc1ccc(cc1)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
732-11-6,EPA1,1,-1,"PHOSMET",COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-73-2,VITIC,0,-1,,CCCCOCCOCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-69-6,EPA1,0,-1,,C=Cc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2867-47-2,CCRIS,1,-1,"EUDRAGITE,DMAEMETHA",CN(C)CCOC(=O)C(=C)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
106532-65-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCCl)\c2c1)C(=O)CCCCl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
128753-87-7,CCRIS,1,-1,,COc1cccc2OC3(C)OOC3(C)c12,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
156243-39-9,EPA1,1,-1,,Cc1cnc2cc3nc(N)n(C)c3c(C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98090-89-2,CCRIS,1,-1,,Cc1ccc2Cc3cccc4ccc1c2c34,"RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING ACTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985"
146177-60-8,EPA1,1,-1,,Cc1cnc2c(C)c(C)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63041-76-9,EPA1,1,-1,,Cc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131862-15-2,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2c3ccccc3cnc12,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
135577-57-0,CCRIS,1,-1,,Cn1c(N=N#N)nc2ncc(cc12)c3ccccc3,"WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991"
146795-36-0,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2cccc(F)c2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
7166-19-0,EPA3,1,-1,,[O-][N+](=O)\C(=C\c1ccccc1)\Br,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
75-29-6,EPA3,1,-1,"ISOPROPCL",CC(C)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
64-17-5,VITIC,0,-1,"ETHANOL",CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6628-97-3,EPA1,1,-1,,O=C1C=C(Nc2ccccc2)C(=O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M420,EPA1,0,-1,,C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M278,EPA1,1,-1,,OC[C@@H]1SCCN1N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5422-34-4,CCRIS,1,-1,"HOETLACTN",CC(O)C(=O)NCCO,"SATORY,E, CSUKAS,I AND RACZ,I, DATA ON THE MUTAGENIC AND CELL TOXICEXAMINATIONS OF DIFFERENT PHARMACEUTICAL ADDITIVES II , ACTA PHARM. HUNG. 56(3)97-108, 1986"
1705-85-7,EPA3,1,-1,,Cc1cc2c3ccccc3ccc2c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
66789-82-0,CCRIS,0,-1,,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3cc(Cl)c(Cl)cc3Cl,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
99346-47-1,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4c(O)ccc5ccc2c3c45)C1O,"GLATT,H, SEIDEL,A, SCHRODE,R, RIBEIRO,O, KIRKBY,CA, HIROM,PC ANDOESCH,F, 3-HYDROXYBENZO[A]PYRENE-7,8-DIHYDRODIOL COMPARED WITHBENZO[A]PYRENE-7,8- DIHYDRODIOL AND 3-HYDROXYBENZO[A]PYRENE WITH REGARD TOMUTAGENICITY, POLYNUCL. AROMAT. HYDROCARBONS: MEAS., MEANS, METAB., 11TH INT.SYMP. (1987) PP. 357-368, 1991"
146177-59-5,EPA1,1,-1,,Cc1c(C)c2c(nc(N)n2C)c3nccnc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-21-7,VITIC,1,-1,,CC(=O)OCCOCCOCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78-63-7,VITIC,0,-1,,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-29-3,VITIC,0,-1,"TBUPYROC4",CC(C)(C)c1ccc(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91-58-7,VITIC,0,-1,,Clc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-66-0,EPA1,0,-1,"ETCAPROAT",CCCCCC(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-83-1,VITIC,0,-1,"ISOBUTALC",CC(C)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23815-63-6,CCRIS,1,-1,,NC(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O,"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
7151-65-7,EPA1,1,-1,,CC(=O)N(Cl)c1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90147-19-6,CCRIS,1,-1,,CCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
119260-67-2,CCRIS,0,-1,,Nc1ccc(Cc2ccc(N=O)c(Cl)c2)cc1Cl,"KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):19-24, 1991"
192-65-4,EPA1,1,-1,,c1ccc2c(c1)cc3c4ccccc4c5cccc6ccc2c3c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
333-27-7,EPA1,1,-1,,COS(=O)(=O)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54-85-3,EPA1,1,-1,"ISONIAZID,ISONIAZME",NNC(=O)c1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83053-57-0,EPA1,0,-1,,CCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55256-58-1,CCRIS,1,-1,,COc1c(Cl)ccc2Oc3cc4OC5OC=CC5c4c(OC)c3C(=O)c12,"KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986"
218-21-3,CCRIS,1,-1,,c1cnc2c(c1)ccc3c4cccnc4ccc23,"YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005"
2519-30-4,EPA1,0,-1,,CC(=O)Nc1ccc(c2cc(c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M575,EPA1,0,-1,,C[C@@H](S)C(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
161221-84-7,CCRIS,0,-1,,COc1cc(C)cc2c(OC(=O)C)c(cc(OC(=O)C)c12)c3c(C)cc4c(OC(=O)C)ccc(OC(=O)C)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
3740-52-1,CCRIS,1,-1,,OC(=O)Cc1ccccc1[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
126-27-2,VITIC,0,-1,"MUCAINE,OXETACAIN,OXETACHCL",CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M11,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66-27-3,VITIC,1,-1,"MEMESILAT",COS(=O)(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2429-82-5,EPA1,1,-1,,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5ccc(O)c(c5)C(=O)O)c(O)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20268-51-3,CCRIS,0,-1,,[O-][N+](=O)c1c2ccccc2cc3c1ccc4ccccc34,"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
16090-02-1,CCRIS,0,-1,"TINOPAAMS",OS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1\C=C\c5ccc(Nc6nc(Nc7ccccc7)nc(n6)N8CCOCC8)cc5S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
2837-89-0,CCRIS,0,-1,,FC(Cl)C(F)(F)F,"MALLEY,LA, FRAME,SR, ELLIOTT,GS, BENTLY,KS, BROCK,WJ, TROCHIMOWICZ,HJAND RUSCH,GM, CHRONIC TOXICITY, ONCOGENICITY, AND MUTAGENICITY STUDIES WITHCHLOROTETRAFLUOROETHANE (HCFC-124), DRUG CHEM. TOXICOL. 21(4):417-477,1998"
139-96-8,VITIC,0,-1,"CARBANTLS,LAUSUCUAM,LAUSULTRI,LAURYLSUF,LAURYLSMG,LAURYLSUL",CCCCCCCCCCCCOS(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89-82-7,VITIC,0,-1,"PULEGONE",C[C@@H]1CCC(=C(C)C)C(=O)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128753-86-6,CCRIS,1,-1,,CC(=O)c1cccc2c1OC3(C)OOC23C,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
78533-30-9,EPA1,1,-1,,BrCc1c2ccccc2cc3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-20-0,VITIC,1,-1,"CHLOROACL",ClCC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2589-58-4,CCRIS,0,-1,,CCC(C)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
153954-29-1,EPA1,1,-1,,Cc1cnc2cc(CO)c3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
622-51-5,VITIC,0,-1,,Cc1ccc(NC(=O)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60197-68-4,EPA3,1,-1,,CC(=O)OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
68267-99-2,CCRIS,1,-1,,CN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
2275-23-2,EPA3,1,-1,,CNC(=O)[C@@H](C)SCCSP(=O)(OC)OC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
32451-61-9,CCRIS,0,-1,,NC(=O)Nc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
189-55-9,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cc5ccccc5c6ccc2c3c46,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130933-91-4,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c5C=Cc6cccc(cc34)c56)C1O,"SANGAIAH,R, GOLD,A, NEWCOMB,KO AND BALL,LM,SYNTHESIS AND BIOLOGICALACTIVITY OF BAY-REGION METABOLITES OF A CYCLOPENTA-FUSED POLYCYCLIC AROMATICHYDROCARBON: BENZ[J]ACEANTHRYLENE, J. MED. CHEM. 34(2):546-549, 1991"
96-47-9,CCRIS,0,-1,,CC1CCCO1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y00"
99523-59-8,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
57-13-6,VITIC,0,-1,"CARBAMPER,UREA",NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-02-7,VITIC,0,-1,"NITROPHOP",Oc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M183,EPA1,1,-1,,C[C@H]1CC(=O)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59-51-8,EPA2,0,-1,"CUMETHION,FEMETHIOA,MN-MET,MANPRO,METHIONIR",CSCCC(N)C(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
102791-32-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)C(=O)c1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
115044-41-2,CCRIS,1,-1,,Cc1cnc2ccc3c(nc(NO)n3C)c2n1,"NEGISHI,C, YAMAIZUMI,Z AND SATO,S, NUCLEIC ACID BINDING ANDMUTAGENICITY OF ACTIVE METABOLITES OF2-AMINO-3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE, MUTAT. RES. 210(1):127-134,1989"
112309-62-3,CCRIS,1,-1,,OC(=O)C=C(C(Cl)Cl)C(Cl)Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
24096-53-5,EPA1,0,-1,,Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6931-54-0,CCRIS,0,-1,,CC1(C)C2CCC3(CO3)C1C2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
6548-29-4,EPA1,0,-1,,Nc1c(N=Nc2ccc(cc2Cl)c3ccc(N=Nc4c(N)c(cc5cc(ccc45)S(=O)(=O)O)S(=O)(=O)O)c(Cl)c3)c6ccc(cc6cc1S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
194479-79-3,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(I)cc13,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
60391-92-6,EPA2,0,-1,,NC(=O)N(CC(=O)O)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
57074-51-8,EPA3,1,-1,,C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]3(C)[C@H](O)O[C@H](O)C[C@H]13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
646-14-0,VITIC,0,-1,,CCCCCC[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
615-53-2,EPA3,1,-1,,CCOC(=O)N(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
220168-39-8,CCRIS,1,-1,,O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
55936-76-0,EPA3,1,-1,,COC(=O)c1ccc(cc1)N=Nc2ccc(cc2)N(C)OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
128753-96-8,CCRIS,1,-1,,CC(=O)OCC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
88321-09-9,CCRIS,0,-1,,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,"YASUI,H, GOTO,H, SUZUKI,H, SAKAI,S, TAKAMURA,T AND NAKANE,S,TOXICOLOGICAL STUDIES ON ETHYL(+)-(2S,3S)-3-[(S)-3-METHYL-1-(3-METHYLBUTYLCARBAMOYL]-2- OXIRANECARBOXYLATE(EST). IX. MUTAGENICITY OF EST, IYAKUHIN KENKYU 17(4):815-825, 1986"
1671-82-5,CCRIS,1,-1,,Cn1ccnc1[N+](=O)[O-],"NOSS,MB, PANICUCCI,R, MCCLELLAND,RA AND RAUTH,AM, PREPARATION,TOXICITY AND MUTAGENICITY OF 1-METHYL-2-NITROSOIMIDAZOLE. A TOXIC2-NITROIMIDAZOLE REDUCTION PRODUCT, BIOCHEM. PHARMACOL. 37(13):2585-2593,1988"
364-74-9,VITIC,1,-1,,[O-][N+](=O)c1cc(F)ccc1F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
149127-58-2,CCRIS,1,-1,,CCCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
396-32-7,EPA1,1,-1,,Fc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
593-60-2,VITIC,1,-1,,BrC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53198-46-2,EPA3,1,-1,,CN(N=O)[C@H](OC(=O)C)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
623-30-3,EPA3,0,-1,,O=C\C=C/c1occc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M249,EPA1,1,-1,,N[C@@H](CCC(=O)NNc1ccccc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-56-3,VITIC,1,-1,,Cc1ccccc1N=Nc2ccc(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M497,EPA1,0,-1,,CCOC(=O)[C@H](SP(=S)(OC)OC)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5776-39-6,EPA1,1,-1,,C[n+]1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25376-45-8,VITIC,0,-1,,Cc1cc(N)cc(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3333-52-6,VITIC,0,-1,,CC(C)(C#N)C(C)(C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89-87-2,VITIC,1,-1,,Cc1ccc(c(C)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
547-58-0,EPA3,0,-1,"METHYLORA",CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
499-75-2,EPA1,0,-1,"CARVACROL",CC(C)c1ccc(C)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129-43-1,EPA1,1,-1,,Oc1cccc2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1465-25-4,VITIC,1,-1,,NCCNc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M537,EPA1,0,-1,,C[C@H](CS)[C@@H]1CC[C@@H](C)[C@H](S)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4584-49-0,EPA3,1,-1,,C[C@H](Cl)CN(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
555-03-3,CCRIS,0,-1,,COc1cccc(c1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
29706-59-0,CCRIS,1,-1,,OCc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
22071-15-4,CCRIS,0,-1,"KETOPROFE,KETOPRLYS,KETOPRONA",CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2,"PHILIPOSE,B, SINGH,R, KHAN,KA AND GIRI,AK, COMPARITIVE MUTAGENIC ANDGENOTOXIC EFFECTS OF THREE PROPIONIC ACID DERIVATIVES IBUPROFEN, KETOPROFEN ANDNAPROXEN, MUTAT. RES. 393(1-2):123-131, 1997"
NOCAS_M438,EPA1,0,-1,,CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M100,EPA1,1,-1,,Cc1ccc(cc1C)[C@@](OC(=O)NC2CCCCC2)(C#C)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4196-86-5,EPA3,0,-1,,COCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6967-29-9,EPA1,1,-1,,CCc1cccc(CC)c1NC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4359-61-9,CCRIS,0,-1,,CC(=O)N(N)C(=O)C,"BHIDE,SV, BHALERAO,EB, SARODE,AV AND MARU,GB, MUTAGENICITY ANDCARCINOGENICITY OF MONO AND DIACETYL HYDRAZINE, CANCER LETT. 23(2):235-240,1984"
67730-10-3,EPA1,1,-1,,Nc1ccc2nc3ccccn3c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15791-78-3,VITIC,1,-1,,OCCc1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+](=O)[O-])cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6270-13-9,EPA1,1,-1,,OCCN(CCO)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119-61-9,VITIC,0,-1,"BENZOPHON",O=C(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53-03-2,EPA2,1,1,,CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
105801-28-3,CCRIS,1,-1,,ON(C=O)c1ccc(Oc2ccc(Cl)cc2)cc1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
79-21-0,VITIC,0,-1,"PERACETAT",CC(=O)OO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111-96-6,VITIC,0,-1,"DIGLYME",COCCOCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26148-68-5,EPA1,1,-1,,Nc1ccc2c3ccccc3[nH]c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1077-28-7,EPA3,0,-1,,OC(=O)CCCC[C@@H]1CCSS1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
31969-03-6,CCRIS,0,-1,,Cc1cccc(N=Nc2c(O)ccc3ccccc23)c1C,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
35250-53-4,VITIC,0,-1,,SCCc1cnccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
720-69-4,CCRIS,1,-1,,Nc1nc(N)nc(n1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
4316-73-8,EPA1,0,-1,"SARCOSINE",CNCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14448-67-0,EPA1,1,-1,,CN1\C(=N\N)\Sc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63019-38-5,EPA1,1,-1,,Oc1cccc2c1ccc3c4ccccc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
859-97-2,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(=O)CC4CC3=O,"MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991"
5581-32-8,CCRIS,0,-1,,CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CO)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
1794-45-2,CCRIS,1,-1,,Clc1ccccc1\C=C\C=O,"EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994"
1253-84-5,CCRIS,1,1,,CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C,"CHENG,YW KANG,JJ SHIH,YL LO,YL AND WANG,CF, CHOLESTEROL-3-BETA,5-ALPHA, 6-BETA-TRIOL INDUCED GENOTOXICITY THROUGH REACTIVE OXYGEN SPECIESFORMATION, FOOD CHEM. TOXICOL. 43(4):617-622, 2005"
3385-21-5,CCRIS,0,-1,,NC1CCCC(N)C1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
113779-16-1,EPA1,1,-1,,C1=Cc2cc3cccc4c5ccccc5c6ccc1c2c6c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75464-11-8,EPA1,1,-1,"BUTANTRON",CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M520,EPA1,0,-1,,CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2835-39-4,VITIC,0,-1,,CC(C)CC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
43210-67-9,EPA1,0,-1,"FENBENDAZ",COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-11-8,EPA1,1,-1,,[O-][N+](=O)c1ccc(CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109380-46-3,CCRIS,1,-1,,CCOC(=O)C(C#N)c1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
1608-51-1,CCRIS,0,-1,,Fc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
830-96-6,EPA1,0,-1,"INDOLEPRO",OC(=O)CCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6281-32-9,EPA1,0,-1,,OCc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3475-63-6,EPA1,1,-1,,CN(C)C(=O)N(C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7269-60-5,EPA1,1,-1,,Cn1cnc2c(NO)ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85-44-9,VITIC,0,-1,"PHTHALICA",O=C1OC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74518-94-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(cc2)C#N)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
133550-91-1,CCRIS,0,-1,,OCc1ccc2cccc3c4ccccc4c1c23,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
87638-04-8,CCRIS,0,-1,,NC(=O)OCC1C(NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O,"NAGAYABU,O, YAMAMOTO,KS AND SAKAMOTO,Y, MUTAGENICITY TESTS ONCARUMONAM (1). REC-ASSAY AND REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO14(6):3887-3891, 1986"
133591-35-2,CCRIS,1,-1,,Cc1cc(c(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-])[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
53330-03-3,CCRIS,1,-1,,NC(CSC(=O)NCCCl)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
3586-69-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cc3ccccc3cc2c1,"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
112-56-1,VITIC,0,-1,,CCCCOCCOCCSC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
194-59-2,EPA1,1,-1,,c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-73-9,VITIC,0,-1,"BUTYLAMIN",CCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33611-88-0,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4ccccc4c(c1[N+](=O)[O-])c23,"SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991"
16495-13-9,CCRIS,1,-1,,C(OCc1ccccc1)C2CO2,"SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993"
30235-27-9,CCRIS,0,-1,,Nc1nc(cs1)c2cccnc2,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
102-16-9,VITIC,0,-1,,O=C(Cc1ccccc1)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64521-09-1,EPA3,1,-1,,CN(N=O)C(=O)Oc1ccc(C)c(C)c1C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
93793-83-0,EPA1,0,-1,"ACEROXATI,ACEROXHCL",CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10353-99-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C=Cc3cccc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
6959-48-4,VITIC,1,-1,,ClCc1cccnc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
155-09-9,CCRIS,0,-1,,N[C@@H]1C[C@H]1c2ccccc2,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
316-49-4,EPA1,1,-1,,Cc1cccc2c1ccc3cc4ccccc4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-44-7,EPA1,1,-1,,ClCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126370-97-6,CCRIS,1,-1,,FC(F)(F)c1cccc(CN2C3C2c4ccccc4c5ccccc35)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
84736-60-7,CCRIS,1,-1,,ON(C=O)c1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
77287-29-7,CCRIS,1,-1,,COC(=O)C(C)Cl,"YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993"
1668-19-5,CCRIS,0,-1,"DOXEPIHCL",CN(C)CC\C=C\1/c2ccccc2COc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
NOCAS_M346,EPA1,0,-1,,C[C@H](CCc1ccccc1)NC[C@@H](O)c2ccc(O)c(c2)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54897-63-1,EPA3,1,-1,,CCN(CCCC(=O)O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
21388-97-6,CCRIS,0,-1,,CC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
100-27-6,VITIC,1,-1,,OCCc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-11-9,VITIC,0,-1,"ALLYLAMIN",NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
42028-27-3,EPA3,1,-1,,CCc1cc2C(=O)CCc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
517-66-8,CCRIS,1,-1,"DICENTRIN",COc1cc2CC3N(C)CCc4cc5OCOc5c(c34)c2cc1OC,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
97467-07-7,EPA1,1,-1,,C[N+]1=CC=C(CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-31-6,VITIC,1,-1,"ALOXIN,HYDROXQBI,HYDROXHCL,INOQIN111,NSC158197,NSC165697,OXINE-CU,HOQUINSUL",Oc1cccc2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7417-67-6,EPA1,1,-1,,CN(N=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
196-77-0,EPA1,1,-1,,C1=Cc2c3ccc4cccc5ccc(c6cccc1c26)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34244-14-9,EPA1,1,-1,,Clc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
40321-98-0,CCRIS,0,-1,,CCC(CCC(=O)C)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
134-62-3,VITIC,0,-1,"DIETHYLTO",CCN(CC)C(=O)c1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2379-74-0,EPA3,0,-1,,Cc1cc(Cl)cc2S\C(=C\3/Sc4cc(Cl)cc(C)c4C3=O)\C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
122033-85-6,CCRIS,1,-1,,Cc1ccc(C)c2c3C4OC4C(O)C(O)c3ccc12,"SINSHEIMER,JE, GIRI,AK, MESSERLY,EA, JUNG,KY AND KOREEDA,M,MUTAGENICITY IN SALMONELLA AND SISTER CHROMATID EXCHANGE IN MICE FOR THEBAY-REGION SYN- AND ANTI-DIOL EPOXIDES OF 1,4-DIMETHYLPHENANTHRENE,CARCINOGENESIS 10(6):1123-1126, 1989"
2381-16-0,EPA1,1,-1,,Cc1ccc2cc3c(ccc4ccccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99-54-7,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
68941-03-7,CCRIS,0,-1,,Nc1ccc(cc1)N(c2ccc3ccccc3c2)c4ccc5ccccc5c4,"YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991"
118499-61-9,CCRIS,0,-1,,OC1C(O)c2cc3ccc4cccc5ccc(c2C(O)C1S(=O)(=O)O)c3c45,"GREEN,JL, PAN,YHL AND REED,GA, MUTAGENICITY OF BENZO[A]PYRENEBAY-REGION SULFONATES, CARCINOGENESIS 12(7):1359-1362, 1991"
109143-16-0,EPA1,1,-1,,[O-][N+](=O)c1oc2ccc(cc2c1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124617-84-1,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
224-53-3,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccccc5c4nc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4691-65-0,CCRIS,0,-1,,OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(O)ncnc23,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
107-44-8,CCRIS,0,-1,"SARIN",CC(C)OP(=O)(C)F,"GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988"
1794-84-9,CCRIS,1,-1,,[O-][N+](=O)CCl,"SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999"
156215-58-6,EPA1,1,-1,,Cn1c(N)nc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
136-77-6,VITIC,0,-1,"HEXYLRESO",CCCCCCc1ccc(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
102029-81-2,CCRIS,0,-1,,CC(N)C(=O)O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
2541-69-7,EPA1,1,-1,,Cc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
589-17-3,EPA1,0,-1,,ClCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-93-4,VITIC,1,-1,"ETHYLEDIB",BrCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98-88-4,EPA1,1,-1,,ClC(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-25-7,VITIC,0,-1,"BUTOFORM",CCCCOC(=O)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87259-00-5,CCRIS,1,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(c2C1O)[N+](=O)[O-],"FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MUTAT. RES.143(3):173-181, 1985"
89-69-0,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3018-12-0,VITIC,1,-1,,ClC(Cl)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
574-06-1,VITIC,0,-1,,CC(=O)OC(C(=O)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56-75-7,EPA2,0,-1,,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
528-53-0,CCRIS,0,-1,"DELPHINID,IDB-1056",Oc1cc(O)c2cc(O)c([o+]c2c1)c3cc(O)c(O)c(O)c3,"FERGUSON,LR, VAN ZIJL,P, HOLLOWAY,WD AND JONES,WT, CONDENSED TANNINSINDUCE MICRONUCLEI IN CULTURED V79 CHINESE HAMSTER CELLS, MUTAT. RES.158(1-2):89-95, 1985"
202345-21-9,CCRIS,1,-1,,Cc1cc2c3ccccc3[nH]c2nc1NO,"FRANDSEN,H, DAMKJAER,S, GRIVAS,S, ANDERSSON,R, BINDERUP,ML ANDLARSEN,JC, MICROSOMAL METABOLISM AND ACTIVATION OF THE ENVIRONMENTAL CARCINOGEN2-AMINO-3-METHYL-9H-PYRIDO[2,3-B]INDOLE, MUTAGENESIS 13(2):181-185,1998"
NOCAS_M162,EPA1,1,-1,,O=C(OC[C@H]1CO1)c2cccc(c2)C(=O)OC[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68268-00-8,CCRIS,0,-1,,CN(C(=O)CCCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
63785-42-2,CCRIS,0,-1,,OS(=O)(=O)Oc1cccc2c3ccc4cccc5ccc(cc12)c3c45,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
49562-28-9,EPA1,0,-1,"FENOFIBRA,FENOFIHCL",CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
634-66-2,VITIC,0,-1,,Clc1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98105-99-8,CCRIS,0,-1,"A-56620,SARAFLHCL",OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O,"SHEN,J SHEN,C XIAO,X LI,J LIU,J ZHANG,S ZHOU,Z AND FU,J, STUDY ONMUTAGENICITY AND TERATOGENICITY OF SARAFLOXACIN, ZHONGGUO NONGYE KEXUE (BEIJING)34(2):210-215, 2001"
298-02-2,EPA1,0,-1,"PHORATE",CCOP(=S)(OCC)SCSCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-70-0,VITIC,0,-1,,COC(C)(C)CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128350-00-5,CCRIS,1,-1,,CC(\C=C(/C#N)\c1ccc(Cl)c(Cl)c1)C(C(C#N)c2ccc(Cl)c(Cl)c2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
84-15-1,EPA1,0,-1,,c1ccc(cc1)c2ccccc2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-45-3,VITIC,0,-1,,OC(=O)c1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-53-4,CCRIS,0,-1,,Clc1ccc(CC#N)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
548-62-9,EPA2,0,-1,"METHROSAN,MEROSANIL",CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
5802-60-8,EPA1,0,-1,,NN(Cc1ccccc1)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106532-64-3,CCRIS,1,-1,,CC(C)C(=O)\N=C\1/SN(C(=O)C(C)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
611-09-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2NC(=O)C(=O)c2c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
59-49-4,EPA1,0,-1,"BENZOXAZ2",Oc1oc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2358-84-1,EPA1,0,-1,,CC(=C)C(=O)OCCOCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98025-31-1,CCRIS,1,-1,,NC(CSC(=C(Cl)Cl)Cl)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
120812-51-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3CCCCc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
86-88-4,EPA2,1,-1,"NAPHTHIUR",NC(=S)Nc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
20562-02-1,EPA1,0,1,,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)[C@@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26049-69-4,CCRIS,1,-1,,CN(C)Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
872-05-9,EPA1,0,-1,,CCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58658-11-0,EPA1,1,-1,,Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74-11-3,VITIC,0,-1,"CLBZOATEP,CHLORBZNA",OC(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
84174-20-9,EPA1,0,-1,,COc1ccc(CN(C)N=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
536-33-4,VITIC,0,-1,"ETHIONAMI,ETHIONHCL",CCc1cc(ccn1)C(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1528-74-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
508-71-4,CCRIS,0,-1,,CC1(CCC2(C)C(C1)C(=O)CC3C4(C)CCCC23OC4=O)C=C,"HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENONOLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992"
NOCAS_M261,EPA1,1,-1,,Cl[C@@H](Br)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97055-37-3,EPA1,1,-1,,OC(=O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78967-07-4,EPA1,0,-1,"N-22",COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M195,EPA1,1,-1,,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5ccc1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58071-32-2,CCRIS,1,-1,,C[C@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCNCCCNC(=N)CC7CCC(Cl)CC7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
NOCAS_M143,EPA1,1,-1,,Cc1c2[C@H]3N[C@H]3c4ccccc4c2cc5ccccc15,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1072-52-2,VITIC,1,-1,,OCCN1CC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5307-14-2,EPA2,1,-1,,Nc1ccc(N)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
75-69-4,VITIC,0,-1,"TCFMETHAN",FC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7661-55-4,EPA3,1,-1,,Cc1cccc2ncccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
145569-98-8,CCRIS,1,-1,,COC(=O)\C(=C/CO)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)C12OC1C(O)(CCO)NC2=O,"ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993"
NOCAS_M241,EPA1,1,-1,,C(Oc1ccccc1)[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
72917-35-2,EPA1,1,-1,,Cc1cc(c(C)c2c3cc(O)ccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-74-3,EPA1,1,-1,,CCN1CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126983-61-7,EPA1,1,-1,,COC1=CC(=O)c2c(nc(C)c3c4c[nH]ccc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85-41-6,VITIC,0,-1,"PHTHALIMI",O=C1NC(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13855-74-8,CCRIS,0,-1,,OCNC(=O)c1ccc(Cl)cc1,"OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSALMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986"
145627-69-6,CCRIS,1,-1,,Cc1cc2CCCc2c3ccc4C(O)C(O)C=Cc4c13,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
NOCAS_M12,EPA1,1,-1,,C[C@H](COc1ccccc1)N(CCCl)Cc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69231-25-0,CCRIS,0,-1,,COC(=O)C1=C(C(C)OC1=O)c2ccccc2,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
75-88-7,EPA2,0,-1,,FC(F)(F)CCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
135-68-2,EPA1,1,-1,,Nc1ccc(cc1)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42978-43-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80-70-6,EPA1,0,-1,,CN(C)C(=N)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3682-19-7,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)NNC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129-09-9,EPA1,0,-1,,O=C1c2ccc3nc(sc3c2C(=O)c4ccc5nc(sc5c14)c6ccccc6)c7ccccc7,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
37841-91-1,CCRIS,1,-1,,CC1(C)CC2C=C(C=O)C3(CC3(C)C2C1)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
85-86-9,EPA1,1,-1,"SUDAN-3",Oc1ccc2ccccc2c1N=Nc3ccc(cc3)N=Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
951-78-0,CCRIS,0,-1,,OCC1OC(CC1O)N2C=CC(=O)NC2=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
104535-30-0,CCRIS,1,-1,,Nc1cc(CCO)c(N)c(c1)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
527-85-5,VITIC,0,-1,,Cc1ccccc1C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17987-99-4,CCRIS,1,-1,,OC(=O)c1c[n+]([O-])c2ccccc2[n+]1[O-],"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
142438-65-1,CCRIS,1,-1,,COC(=O)C1=C(C)C(OC1=O)C(C)C,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
123-42-2,VITIC,0,-1,,CC(=O)CC(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3577-63-7,VITIC,0,-1,,Nc1ccc(cc1C(=O)O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95741-56-3,EPA1,1,-1,,Cc1c2c3cccc4cccc(c2c(C)c5ccccc15)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1397-89-3,EPA1,0,-1,,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@@H](C[C@@H](O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
952-97-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Sc2ccccc2)cc1,"JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991"
35572-78-2,CCRIS,1,-1,,Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
2431-50-7,VITIC,1,-1,,ClCC(Cl)C(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
614-95-9,EPA2,1,-1,,CCOC(=O)N(CC)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
55706-57-5,CCRIS,0,-1,,Cc1cc(C(=O)O)c2ncccc2c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
2598-99-4,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
102-71-6,VITIC,0,-1,"MEDARSEN,SALICYLTR,TROLAMINE,TROLAMIHI",OCCN(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1330-78-5,EPA3,0,-1,,Cc1ccc(O)cc1O[P@](=O)(Oc2ccc(O)cc2C)Oc3c(C)cccc3O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
79-15-2,EPA1,0,-1,,NC(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130040-14-1,EPA1,1,-1,,CC(=O)N(O)c1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118-52-5,VITIC,0,-1,"DAKTIN",CC1(C)N(Cl)C(=O)N(Cl)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69655-05-6,EPA3,1,-1,,OC[C@H]1CC[C@H](O1)n2cnc3c(O)ncnc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
142382-11-4,CCRIS,0,-1,,OC(=O)c1ccc(\C=C\C(=O)CCC#N)cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
30835-65-5,EPA3,1,-1,,Cc1cc2ccccc2c3ccc4C(=O)CCc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
618-46-2,EPA1,1,-1,,ClC(=O)c1cccc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
127045-41-4,CCRIS,0,-1,,CC1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4,"NAKAMURA,S, HAYASHI,T, NOJIMA,Y, NISHIDA,N, KAWAMURA,Y AND KODAMA,T,CYTOTOXICITY AND MUTAGENICITY STUDIES OF T-3761, JPN. J. ANTIBIOT. 48(6):868-877, 1995"
4655-34-9,VITIC,0,-1,,CC(C)OC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
89-86-1,VITIC,0,-1,"RESORCYLB",OC(=O)c1ccc(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
371-40-4,EPA1,1,-1,,Nc1ccc(F)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-15-9,VITIC,1,-1,,CCOCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2322-45-4,EPA1,0,-1,,CC(C)(Br)C(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79642-25-4,CCRIS,1,-1,,Nn1c2ccccc2c3cnccc13,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
185-72-8,EPA1,1,-1,,C1CC2(CCO1)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
52253-69-7,VITIC,1,-1,"PHENTHIAZ",Nc1nc(cs1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111712-50-6,CCRIS,1,-1,,CC(Br)C(Br)CCl,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
6452-71-7,CCRIS,0,-1,"OXPRENOLO,OXPRENHCL",CC(C)NCC(O)COc1ccccc1OCC=C,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
486-66-8,EPA1,0,-1,"DAIDZEIN",Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79-34-5,VITIC,0,-1,"TECLETHAN",ClC(Cl)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
37878-54-9,CCRIS,1,-1,,CCCOc1ccc(N)cc1N,"SHAHIN,MM, CHOPY,C AND LEQUESNE,N, COMPARISONS OF MUTATION INDUCTIONBY SIX MONOCYCLIC AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TESTER STRAINS TA97,TA1537, AND TA1538, ENVIRON. MUTAGEN. 7(4):535-546, 1985"
88-72-2,VITIC,0,-1,,Cc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106-47-8,VITIC,1,-1,"CLANILINP",Nc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91-84-9,VITIC,0,-1,"MEPYRACEF,MEPYRAMIN,PYRABROM",COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98601-01-5,CCRIS,1,-1,,Cc1cc2ccccc2c3cc4C(O)C(O)C=Cc4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
546-88-3,EPA1,1,-1,"ACETOHYDR",CC(=O)NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5447-11-0,CCRIS,0,-1,,CSCCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
27208-37-3,EPA3,1,-1,,C1=Cc2cc3cccc4ccc5ccc1c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
20643-71-4,CCRIS,0,-1,"CONFUSAME",COc1c2ccoc2nc3cc(O)ccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
7297-53-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(Cl)c2)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
2373-51-5,CCRIS,1,-1,,CSCCl,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
3717-88-2,EPA1,0,-1,"FLAVOXATE",CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61702-44-1,EPA2,1,-1,,Nc1ccc(NOS(=O)(=O)O)cc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
43192-07-0,EPA1,1,-1,,Cc1ccc(NO)cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16664-45-2,EPA1,1,-1,,Cc1cc(C)c2ccc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149573-80-8,EPA1,1,-1,,ONC(=O)Cc1cn(cn1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1187-42-4,EPA1,0,-1,,N\C(=C(\N)/C#N)\C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
299-75-2,EPA1,1,-1,,CS(=O)(=O)OC[C@@H](O)[C@H](O)COS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-98-3,CCRIS,0,-1,"UROCANATE",OC(=O)\C=C\c1c[nH]cn1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y91"
59-14-3,CCRIS,0,-1,,OCC1OC(CC1O)N2C=C(Br)C(=O)NC2=O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
134514-27-5,EPA1,1,-1,,Nc1cc(c(N)cc1F)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82389-38-6,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)C(=O)[C@@H]2O[C@H]2c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-17-8,VITIC,0,-1,"DECALIN",C1CC[C@@H]2CCCC[C@H]2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3351-32-4,EPA1,1,-1,,Cc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150446-01-8,CCRIS,0,-1,,Cc1c(\C=N\OCc2ccc(Cl)cc2Cl)c3cc(ccc3n1Cc4ccc(Cl)cc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
215245-16-2,CCRIS,1,-1,,CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,"OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA-2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999"
97483-08-4,CCRIS,0,-1,,COP(=O)(OC)Oc1c(Cl)cc(C)cc1Cl,"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
527-62-8,EPA1,0,-1,,Nc1cc(Cl)cc(Cl)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96383-86-7,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c2ccc4ccc(O)cc34)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22603-58-3,CCRIS,1,-1,,Cc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
86334-95-4,CCRIS,0,-1,,OC1CCC(O)(CN(CC(=O)O)N=O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
162022-92-6,CCRIS,0,-1,,Clc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
52101-39-0,CCRIS,1,-1,,COC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
610-49-1,EPA1,1,-1,"AMINOANT1",Nc1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1187-84-4,CCRIS,0,-1,,CSCC(N)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
5522-43-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4ccc1c2c34,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
NOCAS_M428,EPA1,0,-1,,C[C@@H](O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
512-04-9,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
121-91-5,CCRIS,0,-1,"ISOPHTHAL",OC(=O)c1cccc(c1)C(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
68140-48-7,CCRIS,0,-1,,CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(=O)C,"MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998"
74-31-7,VITIC,1,-1,"DPPD",N(c1ccccc1)c2ccc(Nc3ccccc3)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
524-89-0,EPA1,1,-1,"MACULINE",COc1c2ccoc2nc3cc4OCOc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
202-03-9,EPA1,1,-1,,C1=Cc2c3ccccc3cc4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-65-1,CCRIS,0,-1,,CCCCC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
830-07-9,CCRIS,1,-1,"NITROFURY",[O-][N+](=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
106532-66-5,CCRIS,1,-1,,CCCCC(=O)\N=C\1/SN(C(=O)CCCC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
5307-00-6,EPA1,0,-1,,COc1cc(N)c(C)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36791-04-5,VITIC,0,-1,"RIBAVIRIN",NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
537-92-8,VITIC,0,-1,"ACETOTOLM",CC(=O)Nc1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
162022-90-4,CCRIS,0,-1,,COc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
700-00-5,EPA1,1,-1,,Cn1cnc2c(N)ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
161697-04-7,EPA1,1,-1,,CN(C)c1ccc2nc(C)c(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
76113-31-0,CCRIS,1,-1,,[O-][N+](=O)c1cc2c3ccccc3sc2c4ccccc14,"KING,LC KOHAN,MJ BROOKS,L NELSON,GB ROSS,JA ALLISON,J ADAMS,L DESAI,DAMIN,S PADGETT,W LAMBERT,GR RICHARD,AM AND NESNOW,S, AN EVALUATION OF THEMUTAGENICITY, METABOLISM, AND DNA ADDUCT FORMATION OF5-NITROBENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 14(6):661-671,2001"
119613-69-3,CCRIS,0,-1,,CCCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988"
15121-84-3,VITIC,1,-1,,OCCc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6138-79-0,VITIC,0,-1,"TRIPROLID,TRIPROHCL",Cc1ccc(cc1)\C(=C/CN2CCCC2)\c3ccccn3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98447-35-9,CCRIS,0,-1,,CC(C)C(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
NOCAS_M118,EPA1,1,-1,,C[C@H]1CN1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
611-36-9,EPA1,0,-1,"DR9807027,DR9501399",Oc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92072-10-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3c1cccc3c4cccc5ccc(c2c45)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89021-88-5,EPA1,1,-1,,N[C@@H](CCC(=O)N[C@@H](CS\C(=C(\Cl)/C(=C(Cl)Cl)Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121-61-9,EPA1,0,-1,"ACSULFANI",CC(=O)Nc1ccc(cc1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67019-32-3,CCRIS,0,-1,,CC(=O)Nc1snc2c(Cl)cc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
110408-52-1,CCRIS,0,-1,,Oc1cccc2ccc3[nH]c4ccc5ccccc5c4c3c12,"SCHOENY,R AND WARSHAWSKY,D, MUTAGENICITY OF 7H-DIBENZO[C,G]CARBAZOLEAND METABOLITES IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 188(4):275-286,1987"
67-97-0,EPA3,0,-1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2\C(=C/C=C/3\C(CC[C@@H](C3)O)=C)\CCC[C@@]12C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
629-14-1,VITIC,1,-1,,CCOCCOCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
37962-27-9,EPA1,1,-1,,[O-][N+](=O)c1oc(\C=C\C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128946-65-6,CCRIS,0,-1,"HONONENA4",CCCCCC(O)\C=C\C=O,"CHUNG,FL, CHEN,HJC, GUTTENPLAN,JB, NISHIKAWA,A AND HARD,GC,2,3-EPOXY-4- HYDROXYNONANAL AS A POTENTIAL TUMOR-INITIATING AGENT OF LIPIDPEROXIDATION, CARCINOGENESIS 14(10):2073-2077, 1993"
2784-94-3,EPA2,1,-1,,CNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
38246-95-6,EPA1,1,-1,,CCOc1ccc(NO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129927-33-9,CCRIS,0,-1,"DR9702109,DR9714343",CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,"OTSUKA,M, KAJIWARA,Y, AJIMI,S, SHIMAZAKI,H, KIKUNO,T, OGURA,S, INAI,T,KAKIMOTO,K, TAMURA,H, WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):251-261, 1997"
464-49-3,EPA3,0,-1,,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M124,EPA1,1,-1,,O=C(OC[C@H]1CO1)[C@H]2CCCC[C@@H]2C(=O)OC[C@H]3CO3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82-86-0,EPA1,1,-1,,O=C1C(=O)c2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
487-99-0,CCRIS,0,-1,,CC(C)C(O)(C(C)O)C(=O)OCC1CCN2CCCC12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
260-94-6,EPA1,1,-1,"ACRIDINE",c1ccc2nc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56183-24-5,CCRIS,0,-1,,OC1C(O)c2c(ccc3ccccc23)c4ccccc14,"GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CANCER RES. 46(9):4556-4565, 1986"
106532-62-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)CCCl)\c2c1)C(=O)CCCl,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
21802-46-0,CCRIS,1,-1,,Nc1ncnc2c1ncn2C(c3ccccc3)(c4ccccc4)c5ccccc5,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
1214-32-0,CCRIS,1,-1,,Nc1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"VANCE,WA, WANG,YY AND OKAMOTO,HS, BIFUNCTIONAL NITROFLUORENES:STRUCTURE-ACTIVITY RELATIONSHIPS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.143(4):213-218, 1985"
98897-14-4,CCRIS,1,-1,,OCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O,"MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985"
61-76-7,EPA3,0,-1,,CNC[C@@H](O)c1cccc(O)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
124076-67-1,CCRIS,0,-1,,NC(CSC(F)(F)C(Cl)Cl)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
82-68-8,EPA2,0,-1,"QUINTOZEN",[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
6232-91-3,CCRIS,0,-1,,COc1ccc2[nH]c(N)nc2c1,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
133830-97-4,CCRIS,0,-1,"DEMEINDEA",CCC1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3,"ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996"
92-93-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccccc2,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
23445-00-3,EPA1,1,-1,,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3C(=O)c4c(O)ccc(O)c4Oc3c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1146-04-9,CCRIS,1,-1,,CC1=C2C(O)C(C)(C)C=C2C(=O)C(C)(O)C13CC3,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
106400-44-6,CCRIS,1,-1,,NC(CCS\C(=C\Cl)\Cl)C(=O)O,"VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988"
75584-89-3,CCRIS,0,-1,,CCOC(=O)C[n+]1csc2ccccc12,"VLCKOVA,V, VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E, KUNIKOVA,I ANDKIJOVSKA,L, TESTING OF MUTAGENIC EFFECT OF THE GROWTH REGULATOR3-ETHOXYCARBONYLMETHYLBENZOTHIAZOLIUM BROMIDE (H-66) ON PROKARYOTIC ANDEUKARYOTIC TEST"
1163-05-9,EPA1,0,-1,,[O-][n+]1c2ccc3ccccc3c2cc4c5ccccc5ccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-58-8,VITIC,0,-1,,CCOC(=O)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
153-98-0,EPA1,0,-1,"SEROTONIN,SEROCRESU",NCCc1c[nH]c2ccc(O)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6533-68-2,EPA3,0,-1,,CN1[C@@H]2C[C@@H](C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
126222-34-2,CCRIS,0,-1,,CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4,"ALBERTINI,S AND GOCKE,E, RENIN INHIBITORS AS AN EXAMPLE OF PRESUMPTIVEIRRELEVANT POSITIVE FINDINGS IN THE SALMONELLA/MAMMALIAN MICROSOME ASSAY (AMESTEST), MUTAT. RES. 298(4):237-246, 1993"
55557-00-1,EPA2,1,-1,,O=NN1CCCN(CC1)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
95050-14-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3cc4cccc5ccc6ccc(c12)c3c6c45,"MINABE,M AND SHIBUYA,N, NITRATION OF INDENO[1,2,3-CD]PYRENE ANDMUTAGENIC ACTIVITIES OF RELATED COMPOUNDS, CHEM. RES. TOXICOL. 2(6):357-358,1989"
4584-57-0,EPA1,1,-1,,CN(C)c1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114607-46-4,EPA1,0,-1,"WP-871",OC(=O)C(=O)Nc1cccc(c1)c2nn[nH]n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30517-66-9,CCRIS,0,-1,,Oc1cccc2Oc3c4C5CCOC5Oc4cc(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
146795-28-0,CCRIS,1,-1,,COc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
202-33-5,EPA1,1,-1,,C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
645-12-5,CCRIS,1,-1,,OC(=O)c1oc(cc1)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
NOCAS_M286,EPA1,1,-1,,C1O[C@H]1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13365-37-2,EPA1,1,-1,,CN(C)CCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1456-28-6,CCRIS,1,-1,,CC1CN(CC(C)O1)N=O,"MORI,Y, YAMAZAKI,H, TOYOSHI,K, DENDA,A AND KONISHI,Y, MUTAGENICACTIVATION OF CARCINOGENIC N-NITROSOPROPYLAMINES BY LIVER S9 FRACTIONS FROMMICE, RATS AND HAMSTERS. EVIDENCE FOR A CYTOCHROME P-450-DEPENDENT REACTION,CARCINOGENESIS 7(3):375-379, 1986"
29128-23-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(c(c2ccccc2)c(c1)[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
1613-37-2,CCRIS,0,-1,,[O-][n+]1cccc2ccccc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
19770-52-6,EPA1,1,-1,,C1=Cc2c3ccccc3cc4cc5ccccc5c1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
76-14-2,VITIC,0,-1,"CRYOFLUOR",FC(F)(Cl)C(F)(F)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13849-08-6,CCRIS,1,-1,"MARMESIN",CC(C)(O)C1Cc2cc3C=CC(=O)Oc3cc2O1,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
24245-99-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nscc2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
120-40-1,VITIC,0,-1,"DR9606752",CCCCCCCCCCCC(=O)N(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
145241-75-4,CCRIS,1,-1,,Fc1cc(F)c2ncccc2c1,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
101821-44-7,CCRIS,0,-1,"314-44",NC(=N)c1cc2ccc(Br)cc2[nH]1,"STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990"
621-31-8,VITIC,1,-1,,CCNc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5831-16-3,EPA3,1,-1,,C[C@@H]1CCc2c1cc(C)c3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
128753-88-8,CCRIS,1,-1,,COc1cccc2c1OC3(C)OOC23C,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
6691-68-5,EPA1,1,-1,"C-265",CN(C)CCCNc1c2ccccc2nc3c(cccc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M99,EPA1,1,-1,,CC[C@@]12O[C@]1(C(=O)OC)C(=O)N[C@]2(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77314-23-9,CCRIS,1,-1,,Cn1c(NO)nc2c3cccnc3ccc12,"SNYDERWINE,EG, WIRTH,PJ, ROLLER,PP, ADAMSON,RH, SATO,S ANDTHORGEIRSSON,SS, MUTAGENICITY AND IN VITRO COVALENT DNA BINDING OF2-HYDROXYAMINO-3-METHYLIMIDAZOLO[4,5-F]QUINOLINE, CARCINOGENESIS 9(3):411-418,1988"
59-31-4,CCRIS,0,-1,,Oc1ccc2ccccc2n1,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
67199-66-0,CCRIS,1,-1,"NSC320846",Nc1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34,"STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996"
2835-98-5,EPA1,1,-1,,Cc1ccc(N)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
73-24-5,EPA1,1,-1,"ADENINE,ADENINHCL,ADENINEPH,ADENINSUL",Nc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
496-72-0,VITIC,1,-1,,Cc1ccc(N)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M234,EPA1,1,-1,,O1[C@@H]2[C@H]1c3cc4c(ccc5ccccc45)cc3c6ccccc26,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1070-70-8,EPA1,0,-1,,C=CC(=O)OCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13154-57-9,CCRIS,0,-1,,CC(C)(C)OOC1(C)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,"YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990"
5208-87-7,EPA3,0,-1,,O[C@H](C=C)c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
39013-93-9,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112077-92-6,CCRIS,0,-1,,CC(=O)ON(C(=O)C)c1ccccc1C,"GUPTA,RL, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, MUTAGENIC STUDIES OFORTHO-TOLUIDINE AND ITS POTENTIAL METABOLITES, INDIAN J. EXP. BIOL.25(9):618-622, 1987"
124-64-1,EPA1,0,-1,,OCP(CO)(CO)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20562-03-2,CCRIS,0,1,,CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)N2C1,"FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CHEM. TOXICOL.30(8):689-694, 1992"
481-49-2,EPA1,1,-1,,COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c57)cc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
462-60-2,EPA1,0,-1,,NC(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-83-1,VITIC,0,-1,"DR0040968",CNCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1709-39-3,EPA1,0,-1,,CCN(CC)S(=O)(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54484-91-2,EPA3,1,-1,,CC[N+]([O-])(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
97-54-1,EPA3,0,-1,,COc1cc(\C=C/C)ccc1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
616-40-0,CCRIS,0,-1,,CCN(N)CC,"AAGAARD NIELSEN,P, LAGERSTED,A, DANIELSEN,S, JENSEN,AA, HART,J ANDLARSEN,JC, MUTAGENIC ACTIVITY OF NINE N,N-DISUBSTITUTED HYDRAZINES IN THESALMONELLA/ MAMMALIAN MICROSOME ASSAY, MUTAT. RES. 278(4):215-226,1992"
60262-87-5,CCRIS,0,-1,,OC1C(Oc2ccc3cc4ccc5cccc6ccc(c3c2)c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
1633-83-6,EPA3,1,-1,,O=S1(=O)CCCCO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
57309-38-3,CCRIS,0,-1,,CC1(N(O)c2ccccc2/C/1=N\c3ccccc3)c4ccccc4,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
112653-29-9,EPA1,0,-1,,OCC(CO)N[C@@H]1C[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-78-5,VITIC,1,-1,,S(Sc1nc2ccccc2s1)c3nc4ccccc4s3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M120,EPA1,1,-1,,C[C@H]1C[C@H](OC(=O)C)O[C@H](C)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13088-34-1,EPA1,1,-1,,ClC(=C1OC(=O)C=C1)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-30-9,CCRIS,0,-1,"ISOPRENAL,ISOPREBIT,ISOPREHCL,ISOPRENAS",CC(C)NCC(O)c1ccc(O)c(O)c1,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
17700-09-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
29082-75-5,CCRIS,0,-1,,ClC(=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
67-21-0,EPA1,0,-1,,CCSCC[C@H](N)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36504-67-3,EPA3,1,-1,,C1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]6O[C@H]16,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
97055-38-4,CCRIS,1,-1,,COC1OC(=O)C(=C1C(Cl)Cl)Cl,"ISHIGURO,Y, LALONDE,RT, DENCE,CW AND SANTODONATO,J, MUTAGENICITY OFCHLORINE-SUBSTITUTED FURANONES AND THEIR INACTIVATION BY REACTION WITHNUCLEOPHILES,ENVIRON. TOXICOL. CHEM. 6(12):935-946, 1987"
65445-61-6,EPA3,1,-1,,ClC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
118-96-7,CCRIS,1,-1,"TRINITROT",Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
5667-20-9,EPA1,1,-1,,ONc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-66-2,VITIC,0,-1,"DIETPHTHA",CCOC(=O)c1ccccc1C(=O)OCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
116374-65-3,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(Cl)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
24496-65-9,EPA1,1,-1,,c1ccc2c(c1)cc3ccc4cccc5ncc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3397-62-4,EPA1,0,-1,,Nc1nc(N)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-32-7,VITIC,1,-1,"NAPHTHYLA",Nc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15110-74-4,VITIC,1,-1,,[O-][N+](=O)c1ccc2c(Cc3cccc(c23)[N+](=O)[O-])c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
501-53-1,EPA1,0,-1,,ClC(=O)OCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
605-94-7,EPA1,0,-1,"UBIQUIN-0",COC1=C(OC)C(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
157996-59-3,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(Br)cc13,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
72-33-3,EPA2,0,1,,COc1ccc2C3CCC4(C)C(CCC4(O)C#C)C3CCc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
13177-29-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2c3ccccc3c4cccc(c1)c24,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
29916-56-1,CCRIS,1,-1,,[O-][N+](=O)C1CCCC1,"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
483-65-8,EPA1,0,-1,,CC(C)c1ccc2c(ccc3c(C)cccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81424-67-1,EPA1,1,-1,"CARACEMID",CNC(=O)ON(C(=O)C)C(=O)NC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
434-13-9,EPA3,0,1,,C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
66-75-1,EPA1,1,-1,"URAMUSTIN",Oc1ncc(N(CCCl)CCCl)c(O)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-70-9,CCRIS,0,-1,"TRIDECAOL",CCCCCCCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
162022-89-1,CCRIS,1,-1,,NNc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
102-13-6,EPA1,0,-1,,CC(C)COC(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108171-26-2,VITIC,0,-1,,CCCCCCCCCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
14191-22-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)[nH]c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26741-53-7,EPA1,0,-1,,CC(C)(C)c1ccc(OP2OCC3(COP(Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15386-58-0,CCRIS,0,-1,,Clc1ccc(cc1Cl)N2C(=O)CCC2=O,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
75-36-5,VITIC,0,-1,,CC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2402-77-9,EPA1,1,-1,,Clc1cccnc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33229-34-4,EPA2,1,-1,,OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
518-82-1,VITIC,1,-1,"EMODIN",Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
523-66-0,EPA1,1,-1,"DR0007558",COc1ccc2c(OC)c3ccoc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22608-53-3,EPA1,0,-1,,COP(=O)(SC)SC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-77-3,VITIC,0,-1,,COCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
771-97-1,EPA1,1,-1,,Nc1cc2ccccc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56257-59-1,CCRIS,1,-1,,Oc1ccc2c3C(C4OC4C(=O)c13)C5(O)CCC(=O)c6c(O)ccc2c56,"STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986"
77-81-6,CCRIS,0,-1,"TABUN",CCOP(=O)(C#N)N(C)C,"GOLDMAN,M, NASR,M, CONE,N, ROSENBLATT,LS AND WILSON,BW, TOXICITYSTUDIES ON AGENT GA. MUTAGENICITY OF TABUN (GA) IN THE AMES MUTAGENICITY ASSAY,U.S. ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A224672,1989"
345667-02-9,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)c2ccc(NO)cc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
115-86-6,VITIC,0,-1,,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M201,EPA1,1,-1,,OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
610-15-1,VITIC,1,-1,,NC(=O)c1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57011-48-0,CCRIS,1,-1,,OC(CN=N#N)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
194590-84-6,CCRIS,1,-1,,COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2,"OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA-2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999"
159092-84-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cc(c3ccc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
939-99-1,EPA1,0,-1,,FC(F)(F)c1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70-30-4,VITIC,0,-1,"HEXACLPHE",Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
28622-66-4,CCRIS,1,-1,,OC1C=Cc2c(ccc3ccccc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
20268-52-4,EPA1,1,-1,,Clc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14064-58-5,CCRIS,1,-1,,COc1cccc(\C=C\c2ccc(cc2)[N+](=O)[O-])c1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
128349-98-4,CCRIS,0,-1,,CC(\C=C(\C#N)/c1ccc(Br)cc1)C(C(C#N)c2ccc(Br)cc2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
5709-68-2,CCRIS,1,-1,,Cn1c(nc2ccccc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
NOCAS_M283,EPA1,1,-1,,BrC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68268-12-2,CCRIS,0,-1,,CCN(C(=O)CCCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
98499-59-3,CCRIS,1,-1,,CSCNc1ccccc1,"VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985"
134998-77-9,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3c4ccccc4c5cccc1c5c23,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
627-11-2,EPA3,0,-1,,ClCCOC(=O)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
67019-22-1,CCRIS,0,-1,,CC(C)C(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
77376-01-3,CCRIS,0,-1,,CC(=O)OCc1ccccc1[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
7227-91-0,EPA2,1,-1,,CN(C)N=Nc1ccccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
2578-75-8,EPA2,1,-1,,CC(=O)Nc1nnc(s1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
82389-34-2,CCRIS,0,-1,,O=C(C1OC1c2ccc(cc2)c3ccccc3)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
6428-94-0,EPA1,0,-1,,Oc1ccc(N=Nc2ccc(cc2)[N+](=O)[O-])c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38848-76-9,VITIC,0,-1,,CCCCCCCCCCCCCC(=O)[N-][N+](C)(C)CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
115664-51-2,EPA1,1,-1,,Oc1ccc2ccc3ccc(c4c5ccccc5c1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55520-40-6,CCRIS,0,-1,"DR9900621",NC(Cc1ccc(O)cc1)C(=O)O,"DE VEER,I, MORISKE,HJ AND RUEDEN,H, PHOTOCHEMICAL DECOMPOSITION OFORGANIC COMPOUNDS IN WATER AFTER UV-IRRADIATION: INVESTIGATION OF POSITIVEMUTAGENIC EFFECTS, TOXICOL. LETT. 72(1-3):113-119, 1994"
77109-49-0,CCRIS,1,-1,,COC(=O)C(CSCCBr)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
135-73-9,EPA1,1,-1,,BrCC(=O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19213-10-6,CCRIS,0,-1,"HOACETOAC",CC(=O)CC(=O)Nc1ccc(O)cc1,"NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION"
86854-03-7,CCRIS,0,-1,,O=C1c2ccccc2c3ccc4ccc5ccccc5c4c13,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
79748-81-5,EPA1,1,-1,,COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]12O[C@@H]1[C@](O)(CCO)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
123098-37-3,CCRIS,0,-1,,CC(=O)N1CNC(=O)N(C(=O)C)C1=O,"EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY OFANTIVIRAL SUBSTANCES OF NUCLEOBASE ANALOG TYPE IN SALMONELLA TYPHIMURIUMEMPLOYING METABOLIC"
61477-94-9,CCRIS,0,-1,"PIRMENOL,PIRMENHCL",CC1CCCC(C)N1CCCC(O)(c2ccccc2)c3ccccn3,"CIARAVINO,V, KROPKO,ML, KRISHNA,G, MONTEITH,DK AND THEISS,JC,GENOTOXICITY ASSESSMENT OF PIRMENOL A NEW ANTIARRHYTHMIC DRUG, MUTAT. RES.280(3): 205-214, 1992"
54567-09-8,CCRIS,1,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2C#N)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
1088-11-5,CCRIS,0,-1,"NORDAZEPA",Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
13360-61-7,EPA1,0,-1,,CCCCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90745-27-0,CCRIS,1,-1,,Cc1cccc2cccc(c12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
142-46-1,VITIC,0,-1,"DTHIOBIUR",NC(=S)NNC(=S)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6530-27-4,EPA1,1,-1,,ONc1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M259,EPA1,1,-1,,CC(C)(C)CCCCCC(=O)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-58-7,CCRIS,0,-1,"AZAGUANIN",Nc1nc(O)c2[nH]nnc2n1,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
59405-72-0,CCRIS,1,-1,,CCCCOc1ccc(cn1)N=Nc2ccc(cc2)N(CC)CC,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
98447-34-8,CCRIS,0,-1,,CCCC(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
115314-17-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7300-59-6,CCRIS,0,-1,,NC(CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)O,"KEREN,R AND STARK,AA, GAMMA-GLUTAMYL TRANSPEPTIDASE-DEPENDENTMUTAGENICITY AND CYTOTOXICITY OF GAMMA-GLUTAMYL DERIVATIVES: A MODEL FORBIOCHEMICAL TARGETING OF CHEMOTHERAPEUTIC AGENTS, ENVIRON. MOL. MUTAGEN.32(4):377-386, 1998"
478-43-3,VITIC,1,-1,"RHEIN",OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110-54-3,VITIC,0,-1,"HEXANE",CCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58718-48-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2nc3cccc(c3nc12)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
103393-72-2,EPA1,1,-1,,ClCc1ccc2c3cccc4cccc(c2c1)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
598-38-9,EPA3,1,-1,"DICLETHAN",OCC(Cl)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
159714-86-0,CCRIS,1,-1,,CCc1c2C3NC3c4ccccc4c2cc5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
92-31-9,EPA1,1,-1,"TOLONIUCL",CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108529-37-9,EPA1,1,-1,,CC(=O)Nc1nc2c3cccnc3ccc2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-59-1,VITIC,0,-1,,CC1=CC(=O)CC(C)(C)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6382-01-0,EPA1,0,-1,"GLUTAMATE",N[C@@H](CCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22089-22-1,CCRIS,1,-1,"TROFOSFAM",ClCCN(CCCl)P1(=O)OCCCN1CCCl,"OESCH-BARTLOMOWICZ,B, VOGEL,S, ARENS,HJ AND OESCH,F, MODULATION OF THECONTROL OF MUTAGENIC METABOLITES DERIVED FROM CYCLOPHOSPHAMIDE AND IFOSFAMIDE BYSTIMULATION OF PROTEIN KINASE A, MUTAT. RES. 232(2):305-312, 1990"
18234-46-3,EPA1,1,-1,"BALDRINAL",CC(=O)OCc1cocc2c(C=O)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111712-51-7,CCRIS,0,-1,,CC(C)(Br)C(Br)CCl,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
32959-60-7,EPA1,0,-1,,Cc1ccccc1c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
52-28-8,EPA1,0,-1,,COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@H]5Oc1c2[C@]45CCN3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
937-40-6,EPA1,1,-1,,CN(Cc1ccccc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M173,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4[C@H]5O[C@H]5c1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42794-87-6,EPA3,1,-1,,Nc1c(F)cc(cc1F)c2cc(F)c(N)c(F)c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
85-82-5,EPA1,0,-1,,Cc1cc(C)cc(c1)N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77191-36-7,EPA1,0,-1,"DM-9384",Cc1cccc(C)c1NC(=O)CN2CCCC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M381,EPA1,0,-1,,CC(=CCC[C@@](C)(O)C=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91575-28-9,EPA1,1,-1,,CC(=O)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2221-41-2,EPA1,1,-1,"DR0032852",COc1ccc2nc3occc3c(OC)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22008-60-2,CCRIS,0,-1,,CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
53-70-3,VITIC,1,-1,,c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105708-79-0,CCRIS,1,-1,,CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34,"SURH,YJ, BLOMQUIST,JC,"
113163-23-8,CCRIS,0,-1,,C1Cc2c(ccc3cccnc23)C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
151-50-8,VITIC,0,-1,,[C-]#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
83-66-9,VITIC,0,-1,,COc1c(c(C)c(cc1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6473-13-8,EPA1,1,-1,,Nc1ccc(N=Nc2ccc3cc(c(N=Nc4ccc(Nc5ccc(cc5S(=O)(=O)O)N=Nc6c(O)c7cc(ccc7cc6S(=O)(=O)O)N=Nc8ccc(N)cc8N)cc4)c(O)c3c2)S(=O)(=O)O)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101126-65-2,CCRIS,1,-1,,[O-][N+](=O)c1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)ccc3Oc2c1Cl,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
32534-81-9,EPA3,0,-1,,Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
612-22-6,CCRIS,0,-1,,CCc1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
2912-62-1,CCRIS,1,-1,,ClC(C(=O)Cl)c1ccccc1,"OHKUBO,T, GOTO,S, ENDO,O, HAYASHI,T, WATANABE,E AND ENDO,H,MUTAGENICITY OF CHLORINATED AROMATIC HYDROCARBONS CONTAINING OXYGEN, KANKYOKAGAKU 6(4):533-540, 1996"
1197-55-3,EPA1,1,-1,,Nc1ccc(CC(=O)O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13889-92-4,VITIC,1,-1,,CCCSC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4245-76-5,GENETOX,1,-1,,CNC(=N)N[N+](=O)[O-],"PROC NATL ACAD SCI USA 72:5135-5139,1975"
1934-20-9,EPA1,0,-1,"DR0034249",Oc1ccc2cc(ccc2c1N=Nc3ccccc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24279-91-2,CCRIS,1,-1,"CARBOQUON",COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
128753-95-7,CCRIS,1,-1,,COCC12OOC1(C)c3ccccc3O2,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
126420-93-7,CCRIS,1,-1,,Brc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
110-88-3,VITIC,0,-1,"TRIOXANE",C1OCOCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7085-55-4,CCRIS,0,-1,,CC1OC(OCC2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)C(O)C(O)C2O)C(O)C(O)C1O,"MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987"
63018-94-0,EPA1,1,-1,,Cc1ccc2c(C)c3ccccc3c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14346-19-1,CCRIS,1,-1,,Nc1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
81407-76-3,CCRIS,1,-1,,C\C=C\C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O,"STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BROMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995"
NOCAS_M470,EPA1,0,-1,,FC(F)(F)[C@H](Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-24-3,VITIC,1,-1,"TRIENTINE,TRIENTHCL",NCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60-11-7,VITIC,1,-1,"DIMEAMINO",CN(C)c1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5786-21-0,CCRIS,0,-1,"CLOZAPINE",CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
NOCAS_M288,EPA1,1,-1,,C=CCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-76-2,VITIC,0,-1,"DIAMPRO13",NCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
62690-96-4,CCRIS,1,-1,,C1CC=C2C(C1)CCc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
616-72-8,EPA1,1,-1,,Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-12-4,EPA1,0,-1,,ClCc1ccccc1CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111380-10-0,CCRIS,0,-1,,Cn1cnc(c1c2ccccc2)[N+](=O)[O-],"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
4612-63-9,CCRIS,0,-1,,Cc1cc2Cc3ccccc3c2cc1C,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
2508-20-5,EPA1,1,-1,,O=Nc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4947-27-7,EPA1,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-80-4,VITIC,1,-1,,Nc1ccc(Oc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81-25-4,CCRIS,1,1,,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,"WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985"
13107-39-6,EPA3,1,-1,,Cc1ccc(cc1)[C@@H]2CO2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
81-63-0,EPA1,1,-1,,Oc1c2C(=N)CCC(=N)c2c(O)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6385-62-2,CCRIS,0,-1,"DIQUAT,DIQUADIBR",C1C[n+]2ccccc2c3cccc[n+]13,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTATION AMONG FOUR STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638, ANDESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY II, MUTAT.RES. 412(1):17-31, 1998"
59-67-6,EPA1,0,-1,"BETAINNIC,DR9509392,CUNICOTIN,HISTAMNIC,LINICOTIN,NICOTALDE,NICOTINBI,NICOTINMG,NICOTINOL,NICOTINZN,NICOTINAT,NICOTOLNI,NICOTINNA",OC(=O)c1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2303-16-4,EPA1,1,-1,,CC(C)N(C(C)C)C(=O)SC\C(=C\Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
37571-88-3,GENETOX,1,-1,,OC1C(O)c2cc3ccccc3c4ccc5cccc1c5c24,"MUTAT RES 168:69-240,1986"
115453-71-9,CCRIS,1,-1,,NC(CS\C=C\Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
37574-48-4,GENETOX,1,-1,,Oc1cc2cc3ccccc3c4ccc5cccc1c5c24,"MUTAT RES 168:69-240,1986"
1445-69-8,EPA1,0,-1,,O=C1NNC(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17024-18-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3ccccc23)c1,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
548-42-5,EPA1,1,-1,,CN1CC(=C[C@@H]2[C@H]1Cc3c[nH]c4cccc2c34)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99520-58-8,EPA1,1,-1,,Oc1ccc2c3ccc4ccc5cccc6cc(c2c1)c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51868-46-3,CCRIS,1,-1,,COc1cc(N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CC=C)CC=C,"UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005"
92-84-2,VITIC,0,-1,"PHENOTHIA",N1c2ccccc2Sc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
193-54-4,CCRIS,1,-1,,C1=Cc2ccc3c4ccccc4c5ccc1c2c35,"OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W,  CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION  EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY,  ENVIRON. MOL. MUTAGEN. 44(4):304-312, 2004"
53693-66-6,EPA1,1,-1,,CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)N(CC)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
224-42-0,EPA1,1,-1,,c1ccc2c(c1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
586-78-7,EPA1,1,-1,,[O-][N+](=O)c1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-06-2,VITIC,1,-1,"DR9800739",ClCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17070-45-0,EPA1,1,-1,"ICR-191",COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
43218-55-9,EPA3,1,-1,,CCN(CC)CCn1nc2ccc(C)c3c4ccc(Cl)cc4Sc1c23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
86640-16-6,CCRIS,1,-1,,COc1cc2nc3ccccc3c(O)c2cc1OC,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
215226-71-4,CCRIS,1,-1,,C\C(=C(\Cl)/C(=O)O)\C=O,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
103-76-4,EPA1,0,-1,,OCCN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
316-14-3,EPA1,1,-1,,Cc1cc2ccccc2c3cc4ccccc4cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
52748-34-2,CCRIS,0,-1,,O=CC1C=COC=C1,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
758-17-8,EPA1,0,-1,,CN(N)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
619-80-7,EPA3,1,-1,,NC(=O)c1ccc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
107-92-6,VITIC,0,-1,"BUTYRATE,JM-223,JM-229,JM-260,POLYVACCR",CCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
68-26-8,EPA3,1,-1,,C\C(=C\CO)\C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2611-82-7,EPA1,0,-1,"NEWCOCCIN",Oc1ccc2cc(cc(c2c1N=Nc3ccc(c4ccccc34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61166-04-9,EPA1,1,-1,,Cn1c2ccccc2c3cc(N)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
123-77-3,VITIC,1,-1,"DR9604115",NC(=O)N=NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
594-72-9,VITIC,1,-1,,CC(Cl)(Cl)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1955-45-9,VITIC,1,-1,,CC1(C)COC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
59-30-3,EPA1,0,-1,"FOLATENA,FOLATE",Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-02-9,VITIC,1,-1,,Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112-57-2,VITIC,1,-1,"COLESTIPO,COLESTHCL",NCCNCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97284-34-9,CCRIS,0,-1,,Oc1ncc2ccc3cccc4ccc1c2c34,"TANGA,MJ, MIAO,RM AND REIST,EJ, BACTERIAL MUTAGENICITY ANDCARCINOGENIC POTENTIAL OF SOME AZAPYRENE DERIVATIVES, MUTAT. RES. 172(1):11-17,1986"
4648-33-3,EPA1,1,-1,,COc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131862-21-0,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccn2cc(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
72273-04-2,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)COc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81-07-2,VITIC,0,-1,"SACCHARIN,SACCHANH4,SACCHARCA,SACCHARIK,SACCHARNA",O=C1NS(=O)(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4426-50-0,EPA3,1,-1,,C[C@H]1CCOS(=O)(=O)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146795-38-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Cl)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
NOCAS_M491,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCC(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51576-10-4,CCRIS,0,-1,,CC(=O)OC12CCC3[C@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=C)C2,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
613-65-0,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3ccccc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3031-73-0,CCRIS,1,-1,,COO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
NOCAS_M317,EPA1,0,-1,,N[C@@H](CSCc1ccccc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
9006-42-2,CCRIS,0,-1,,SC(=N\C=C\N=C(S)S)S,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
88266-67-5,EPA1,1,-1,,C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCC(N(C)c7ccc(OCc8ccccc8)c(OCc9ccccc9)c7)N(C)c%10ccc(OCc%11ccccc%11)c(OCc%12ccccc%12)c%10,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24325-70-0,EPA1,1,-1,,Cc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59820-43-8,EPA2,1,-1,,OCCN(CCO)c1ccc(cc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
69657-88-1,EPA3,1,-1,,CN(C)c1ccc(N(C)C)c2C(=O)c3c(O)ccc(O)c3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
138805-31-9,CCRIS,0,-1,,CC(=O)Nc1cc(ccc1C)N=Nc2ccc(C)c(NC(=O)C)c2,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
115781-41-4,CCRIS,0,-1,,Cn1c(NS(=O)(=O)O)nc2c3nc(CO)cnc3ccc12,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
16423-19-1,CCRIS,0,-1,,CC1CCCC2(C)CCCCC12O,"DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):1615-1618,1993"
6041-94-7,EPA3,1,-1,,Oc1c(cc2ccccc2c1N=Nc3cc(Cl)ccc3Cl)C(=O)Nc4ccccc4,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
23045-12-7,EPA1,1,-1,,Cc1ccc2nc3ccccc3c(N)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146177-63-1,CCRIS,0,-1,,Cn1c(N)nc2c1ccc3nc(c4ccccc4)c(nc23)c5ccccc5,"VIKSE,R, KNAPSTAD,A, KLUNGSOEYR,L AND GRIVAS,S, MUTAGENIC ACTIVITY OFTHE METHYL AND PHENYL DERIVATIVES OF THE FOOD MUTAGEN 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOXALINE (IQX) IN THE AMES TEST, MUTAT. RES. 298(3):207-214,1993"
76-38-0,VITIC,0,-1,"METHOXYFL",COC(F)(F)C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97931-39-0,EPA1,1,-1,,[O-][N+](=O)c1c2CCc3cccc4ccc(c5ccccc15)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
298-12-4,CCRIS,1,-1,"GLYOXYLAT",OC(=O)C=O,"SAYATO,Y, NAKAMURO,K AND UENO,H, MUTAGENICITY OF PRODUCTS FORMED BYOZONATION OF NAPHTHORESORCINOL IN AQUEOUS SOLUTIONS, MUTAT. RES. 189(3):217-222,1987"
14861-17-7,VITIC,1,-1,,Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1338-23-4,EPA3,0,-1,,CC(=O)CCOOCCC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
519-73-3,EPA1,0,-1,,c1ccc(cc1)C(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4097-22-7,EPA3,1,-1,,Nc1ncnc2c1ncn2[C@@H]3CC[C@H](CO)O3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
72782-13-9,CCRIS,0,-1,,CN(Cc1ccc(cc1)C(=O)O)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
18810-04-3,CCRIS,0,-1,,NC(CCCCNCC(N)C(=O)O)C(=O)O,"PINTAURO,SJ, PHILIPPSSIAN,G, FINOT,PA AND LEE,TC, LYSINOALANINE:ABSENCE OF MUTAGENIC RESPONSE IN THE SALMONELLA/MAMMALIAN-MICROSOME MUTAGENICITYASSAY, FOOD CHEM. TOXICOL. 23(8):763-765, 1985"
96910-71-3,CCRIS,1,-1,,CC1(C)CC2C3(C)CC3(C=O)C(=CC2(O)C1)C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
90-13-1,EPA1,1,-1,"CLNAPHTH1",Clc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
366-70-1,VITIC,0,-1,"PROCARBAZ,PROCARHCL",CNNCc1ccc(cc1)C(=O)NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
59702-31-7,CCRIS,0,-1,"T-1982C",CCN1CCNC(=O)C1=O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
86-57-7,EPA2,1,-1,"DR9508017",[O-][N+](=O)c1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
555-68-0,EPA1,1,-1,"DR9806622",OC(=O)\C=C\c1cccc(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87812-99-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2oc3ccccc3c12,"WATANABE,T, KAJI,H, KASAI,T AND HIRAYAMA,T,MUTAGENICITY AND METABOLICACTIVATION OF NITRODIBENZOFURANS AND NITRODIBENZO-P-DIOXINS, HEN'IGENSEI SHIKEN2(4):226-233, 1993"
58-55-9,EPA1,0,-1,"AMBUPHYLL,AMINOPHYL,AMIPHYHYD,THEOPCASA,CHOLTHEOP,THEOSODAN,THEOPHGLY,TPNAGLYCA,THEOSODSA,THEOCHOLI,THEOPHYLL,THEOPHEPH,THEOPIPRO,THEOPACNA,THEOPHYLN,THEOPHYOL,THEOPHLYS",CN1C(=O)N(C)c2[nH]cnc2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33685-60-8,CCRIS,0,-1,,[O-][N+](=O)c1c2ccccc2c(c3ccccc13)[N+](=O)[O-],"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
571-60-8,CCRIS,1,-1,,Oc1ccc(O)c2ccccc12,"HAKURA,A, TSUTSUI,Y, MOCHIDA,H, SUGIHARA,Y, MIKAMI,T AND SAGAMI,F,MUTAGENICITY OF DIHYDROXYBENZENES AND DIHYDROXYNAPHTHALENES FOR AMES SALMONELLATESTER STRAINS, MUTAT. RES. 371(3-4):293-299, 1996"
62-73-7,VITIC,1,-1,"DICHLORVO,DICHLORCA",COP(=O)(OC)OC=C(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
121-54-0,VITIC,0,-1,"BENZETHON,USNATEBEN",CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
191-26-4,EPA1,1,-1,,c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142184-78-9,CCRIS,0,-1,,O1C2C3OC3c4ncccc4C12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
94-13-3,VITIC,0,-1,"PROPYLPAR,PROPARANA",CCCOC(=O)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50700-49-7,EPA1,0,-1,"ACIMIDOQU",CC(=O)N=C1C=CC(=O)C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
811-97-2,EPA1,0,-1,"NORFLURAN",FCC(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
116-71-2,EPA3,1,-1,,O=C1c2ccccc2c3ccc4c5ccc6c7ccccc7C(=O)c8ccc(c9ccc1c3c49)c5c68,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
626-43-7,EPA1,0,-1,"DR9807258",Nc1cc(Cl)cc(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14098-44-3,EPA1,0,-1,,C1COCCOc2ccccc2OCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59282-34-7,CCRIS,0,-1,,COc1cc(c(O)c(c1)C(C)(C)C)[N+](=O)[O-],"KALUS,WH, MUENZNER,R AND FILBY,WG, ISOLATION AND CHARACTERIZATION OFSOME PRODUCTS OF THE BHA-NITRITE REACTION: EXAMINATION OF THEIR MUTAGENICITY,FOOD ADDIT. CONTAM. 7(2):223-233, 1990"
31430-15-6,CCRIS,0,-1,"FLUBENDAZ",COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3,"SINSHEIMER,JE, GIRI,AK, OSORIO,S, WISE,DS AND TOWNSEND,LB, COMPARATIVEMUTAGENICITY AND GENOTOXICITY OF THE ANTIPARASITIC DRUGS, MEBENDAZOLE,FLUBENDAZOLE AND FLUBENDAZOLE OXIME, PROG. CLIN. BIOL. RES. 340E(MUTAT.ENVIRON., PT.E):225-234, 1990"
29752-43-0,CCRIS,0,-1,,COc1cc(O)c2C(=O)OC3(C)CC(O)C(O)C=C3c2c1,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
117661-13-9,CCRIS,0,-1,,[O-][N+]1=C2C=CC(=O)C=C2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
125974-06-3,CCRIS,1,-1,,OC1OC(=O)C=C1CCl,"LALONDE,RT, COOK,GP, PERAKYLA,H AND DENCE,CW, EFFECT ON MUTAGENICITYOF THE STEPWISE REMOVAL OF HYDROXYL GROUP AND CHLORINE ATOMS FROM 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE: CARBON-13 NMR CHEMICAL SHIFTS ASDETERMINANTS OF MUTAGENICITY, CHEM. RES. TOXICOL. 4(1):35-40, 1991"
173216-43-8,CCRIS,1,-1,,CC(CCN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
19315-64-1,EPA1,1,-1,"HOPHENACN",CCOc1ccc(cc1)N(O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56355-17-0,CCRIS,0,-1,"480156-S",CC(C(=O)O)c1ccc(Oc2nccs2)cc1,"WAKISAKA,Y AND SHINOURA,Y, MUTAGENICITY STUDY ON A NEW ANALGESIC ANDANTI-INFLAMMATORY SUBSTANCE, 2-[4-(2-THIAZOLYLOXY)PHENYL]PROPIONIC ACID(480156-S), IN BACTERIA, IYAKUHIN KENKYU 18(1):21-24, 1987"
79-09-4,VITIC,0,-1,"CAPROPION,POLYACRVA,AMMONPROP,PROPIONIC,PROPIONAT,ZNPROPION",CCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73747-10-1,CCRIS,0,-1,,CCOC(=O)c1ccc(cc1)N(O)C=O,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
542-85-8,EPA1,0,-1,"ETISOTHIO",CCN=C=S,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
233-88-5,CCRIS,0,-1,,c1cnc2c(c1)ccc3cc[nH]c23,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
NOCAS_M277,EPA1,1,-1,,OO[C@@H]1CCCc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
513-31-5,EPA1,1,-1,,BrCC(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-35-1,CCRIS,0,-1,"DR9608621",O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,"ASHBY,J, TINWELL,H, CALLANDER,RD, KIMBER,I, CLAY,P, GALLOWAY,SM,HILL,RB, GREENWOOD,SK, GAULDEN,ME, FERGUSON,MJ, VOGEL,E, NIVARD,M, PARRY,JM ANDWILLIAMSON,J, THALIDOMIDE: LACK OF MUTAGENIC ACTIVITY ACROSS PHYLA AND GENETICENDPOINTS, MUTAT. RES. 396(1-2):45-64, 1997"
552-16-9,CCRIS,1,-1,"DR9802145",OC(=O)c1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
452-86-8,VITIC,0,-1,"DR9509347",Cc1ccc(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26761-40-0,VITIC,0,-1,,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
145-39-1,EPA1,0,-1,,Cc1c(C)c(c(c(c1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-42-9,VITIC,0,-1,,Nc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
139953-97-2,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(C)O,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
23246-96-0,EPA3,1,-1,,C\C=C/1\CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
116-83-6,EPA3,1,-1,,COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
101-59-7,CCRIS,1,-1,,Nc1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1,"JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991"
21794-55-8,EPA1,1,-1,"DAUNORUBN",COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O)c4c(O)c3C(=O)c12)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4648-54-8,CCRIS,1,-1,,C[Si](C)(C)N=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
20930-10-3,EPA1,1,-1,,CC#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
603-35-0,VITIC,0,-1,"SKF-40738",c1ccc(cc1)P(c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
10335-79-2,EPA3,1,-1,,ONC(=O)c1ccc2ccccc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
63655-40-3,EPA1,1,-1,,Nc1nc2cc(ccc2[nH]1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128753-83-3,CCRIS,1,-1,,CC12OOC1Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
15950-66-0,VITIC,0,-1,,Oc1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
481-74-3,EPA1,1,-1,"CHRYSOPHA",Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150445-97-9,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(Cl)cc4)[N+](=O)[O-])c1,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
112380-30-0,CCRIS,1,-1,,CCCCN(N=O)\C(=N\O)\C=O,"SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENESIS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987"
100-15-2,VITIC,1,-1,,CNc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M17,EPA1,1,-1,,C(CC[C@H]1CO1)C[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
590-86-3,EPA1,0,-1,,CC(C)CC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132832-27-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c5ccccc5c6ccccc6c34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
60516-11-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
67-63-0,VITIC,0,-1,"PROPANOL2",CC(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74-87-3,VITIC,1,-1,,CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
461-72-3,EPA1,0,-1,"HYDANTOIN",O=C1CNC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81-61-8,EPA1,1,-1,"QUINALIZA",Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M257,EPA1,1,-1,,COC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98982-99-1,CCRIS,0,-1,,COc1ccc(CN(CC[N+](C)(C)[O-])c2ccccn2)cc1,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
27758-60-7,EPA1,1,-1,,Cc1ccc(cc1)N(N)c2ccc(C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
168010-55-7,CCRIS,1,-1,,Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
79-11-8,VITIC,0,-1,"CLACETATE",OC(=O)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
51483-39-7,EPA1,1,-1,,ClCC(Br)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117467-28-4,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C\c3scnc3C)\c4csc(N)n4,"SHINDO,Y, HAYASHI,H, ANDO,M AND TATEBAYASHI,T, MUTAGENICITY STUDY OFTHE NEW CEPHALOSPORIN ANTIBIOTIC CEFDITOREN PIVOXIL, ARZNEIM.-FORSCH.46(8):815-821, 1996"
145438-97-7,EPA1,1,-1,,CN(N=O)C(=O)c1c(ncn1C)N(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
203-33-8,EPA1,1,-1,,c1ccc2c(c1)c3cccc4cc5ccccc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146795-31-5,CCRIS,1,-1,,Cc1ccccc1NC(=O)c2csc(c2)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
62-55-5,VITIC,0,-1,"TIOACETAM",CC(=N)S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
148193-33-3,EPA1,1,-1,,COc1nsc2cc(N)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-75-5,VITIC,0,-1,"NITROPHOO",Oc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
103139-94-2,EPA1,1,-1,,Cc1cnc2c(C)cc3c(nc(N)n3C)c2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4309-66-4,EPA1,1,-1,,Nc1ccc(\C=C\c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24684-42-2,EPA3,1,-1,,Cc1cc2CCC(=O)c2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
120014-85-9,CCRIS,1,-1,,OC1CCCc2c1cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
2984-50-1,CCRIS,0,-1,,CCCCCCC1CO1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
226-36-8,EPA1,1,-1,,c1ccc2c(c1)ccc3nc4c(ccc5ccccc45)cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
563-41-7,VITIC,0,-1,"SEMICARBA",NNC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129134-96-9,CCRIS,1,-1,,CC1CC2C(Cc3cn(C4CCCC4)c5cccc2c35)N(C)C1,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
135086-97-4,CCRIS,1,-1,,Nn1nnc2c3ccccc3nc2c1O,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
138245-74-6,CCRIS,1,-1,,OCC(O)C(O)C(O)C(O)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
59-87-0,EPA2,1,-1,,NC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
139953-79-0,CCRIS,0,-1,,C1N(\N=C\c2ccc(Oc3ccccc3)cc2)N=Nc4c1[nH]c5ccccc45,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
108618-28-6,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(c2)C#N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106063-42-7,EPA1,1,-1,,COc1cc(O)ccc1Nc2c3ccccc3nc4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71382-46-2,CCRIS,1,-1,,Cc1c2C3NC3c4ccccc4c2c(C)c5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
91-64-5,VITIC,1,-1,"CUMARIN",O=C1Oc2ccccc2C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23590-58-1,CCRIS,0,-1,,Clc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
50285-71-7,EPA1,1,-1,,CCN(N=O)C(=O)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
40580-89-0,EPA2,1,-1,,O=NN1CCCCCCCCCCCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
97629-28-2,CCRIS,1,-1,,Cc1c(C)c(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
62783-50-0,CCRIS,0,-1,,CN(Cc1ccc(C)cc1)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
82414-02-6,CCRIS,1,-1,,Cc1ccc(cc1N=O)[N+](=O)[O-],"COUCH,DB, ABERNETHY,DJ AND ALLEN,PF, THE EFFECT OF BIOTRANSFORMATIONOF 2,4-DINITROTOLUENE ON ITS MUTAGENIC POTENTIAL, MUTAGENESIS 2(6):415-418,1987"
87-62-7,EPA3,1,-1,"DR0006218",Cc1cccc(C)c1N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99-52-5,VITIC,1,-1,,Cc1cc(ccc1N)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
42017-89-0,EPA1,0,-1,"PROCETOFE",CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2687-41-4,EPA1,1,-1,,CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-63-0,VITIC,1,-1,"PHENYLHYD,PHHYDRHCL",NNc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1210-35-1,EPA1,0,-1,,O=C1c2ccccc2CCc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-64-9,VITIC,0,-1,,CC(C)(C)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-31-6,VITIC,0,-1,"MALEICANH,MVE-4,PVM-MA,WSP-2",O=C1OC(=O)C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96918-24-0,EPA1,1,-1,,o1ccc2c1cc3ccc4cccc5ccc2c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
611-32-5,VITIC,1,-1,,Cc1cccc2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
137-89-3,EPA3,0,-1,,CCCC[C@H](CC)COC(=O)c1cccc(c1)C(=O)OC[C@@H](CC)CCCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
79526-11-7,CCRIS,1,-1,,C1OC1Oc2ccccc2,"PARK,KK, KIM,HW, PARK,MK AND AHN,YH, CARCINOGENICITY OF PHENYL VINYLETHER AND ITS EPOXIDE, ENVIRON. MUTAGENS CARCINOG. 17(2):109-119,1997"
1948-33-0,VITIC,0,-1,"TENOXTBHQ",CC(C)(C)c1cc(O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7224-61-5,CCRIS,0,-1,,COc1cc2c(CC3c4c(CC[N+]3(C)C)cc(OC)c(O)c24)cc1O,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
108670-78-6,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\OCC(O)CO,"GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1):75-83, 1987"
105361-86-2,EPA1,1,-1,,O=Nc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68268-11-1,CCRIS,1,-1,,CCN(C(=O)CCCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
145679-85-2,CCRIS,1,-1,,Cc1cc2CCCc2c3ccc4C(O)C(O)C5OC5c4c13,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
479-92-5,EPA1,0,-1,"PROPYPHEN",CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150-60-7,EPA1,1,-1,,C(SSCc1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135-49-9,EPA1,1,-1,"ACRIDINEY",Cc1cc2cc3cc(C)c(N)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88598-56-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4CCCCc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60784-46-5,EPA1,1,-1,"ELMUSTINE",OCCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18137-96-7,CCRIS,0,-1,,[CH2-][N+](=O)[O-],"DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989"
5042-54-6,EPA1,1,-1,,Cc1cc(N=Nc2ccccc2)c(N)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125-31-5,VITIC,0,-1,,Cc1cc(c(C)cc1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)cc4C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2080-32-2,EPA1,0,-1,,CCN(CC)S(=O)(=O)c1ccc(NC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
65-61-2,EPA1,1,-1,"ACRORANGE",CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117-05-5,EPA1,1,-1,,Clc1cccc2C(=O)c3c(NC(=O)c4ccccc4)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69322-61-8,CCRIS,0,-1,,OC(=O)C1CC=C(OP2(NP(NP(N2)(Oc3ccc(cc3)C(=O)O)Oc4ccc(cc4)C(=O)O)(Oc5ccc(cc5)C(=O)O)Oc6ccc(cc6)C(=O)O)Oc7ccc(cc7)C(=O)O)C=C1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
9014-90-8,CCRIS,0,-1,,CCCCCCCCCc1ccccc1C(CO)OS(=O)(=O)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
842-19-3,EPA1,0,-1,,Oc1ccc2cc(cc(c2c1)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-47-8,VITIC,1,-1,"IODOFORM",IC(I)I,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74-97-5,VITIC,1,-1,,ClCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2784-27-2,CCRIS,0,-1,"HOPHENYTO",Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3,"LEONARD,A, DE MEESTER,C, FABRY,L, DE SAINT-GEORGES,L AND DUMONT,P,LACK OF MUTAGENICITY OF DIPHENYLHYDANTOIN IN IN VITRO SHORT-TERM TESTS, MUTAT.RES. 137(2-3):79-88, 1984"
91991-22-9,CCRIS,0,-1,,CCCCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
36840-85-4,EPA1,0,-1,,C=CC(=O)OCCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
316-42-7,EPA1,0,-1,,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-37-6,VITIC,1,-1,,CCNc1cc(O)ccc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
70644-19-8,EPA1,1,-1,,Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-72-9,EPA1,0,-1,"INDOLE",c1ccc2[nH]ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150-78-7,VITIC,0,-1,,COc1ccc(OC)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M256,EPA1,1,-1,,O=NN1CCC[C@@H]1c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-87-5,CCRIS,0,-1,"OCTANOL",CCCCCCCCO,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION  CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING  CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF  THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL),1997"
3209-22-1,CCRIS,0,-1,,[O-][N+](=O)c1cccc(Cl)c1Cl,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
3675-13-6,CCRIS,1,-1,,O=C\C=C\C=O,"PETERSON,LA NARUKO,KC AND PREDECKI,DP, A REACTIVE METABOLITE OF FURAN,CIS-2-BUTENE-1,4-DIAL, IS MUTAGENIC IN THE AMES ASSAY, CHEM. RES. TOXICOL.13(7):531-534, 2000"
95-54-5,VITIC,1,-1,"NSC170895,PHENYLENO",Nc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52171-92-3,EPA3,1,-1,,Cc1cccc2c1cc(C)c3c4ccccc4ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
132742-05-3,CCRIS,0,-1,,[O-][N+](=O)c1c2CCC=Cc2c3ccc4cccc5ccc1c3c45,"FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990"
21626-89-1,EPA1,0,-1,"DIFTALONE",O=C1N2Cc3ccccc3C(=O)N2Cc4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38178-41-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3ccccc3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1072-43-1,CCRIS,0,-1,,CC1CS1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y88"
36050-09-6,CCRIS,1,-1,,NC(=O)c1csc(c1)[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
66-71-7,VITIC,0,-1,"PHENANTHR",c1cnc2c(c1)ccc3cccnc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16683-64-0,EPA1,1,-1,,C1=Cc2c3cc4ccccc4cc3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107-01-7,CCRIS,0,-1,,C\C=C\C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
59901-91-6,EPA3,1,-1,,O[C@H]([C@@H]1CO1)c2ccc3OCOc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
93673-31-5,CCRIS,1,-1,,O1C2C1c3c4ccc5ccccc5c4cc6cccc2c36,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
24367-94-0,EPA1,0,-1,,CC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14088-71-2,EPA1,0,-1,"PROCLONOL",OC(C1CC1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30747-87-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2snc(Cl)c2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
94223-88-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
90-44-8,EPA1,1,-1,"DR0032419",O=C1c2ccccc2Cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5131-60-2,VITIC,1,-1,,Nc1ccc(Cl)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
372-48-5,EPA1,1,-1,,Fc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
577-33-3,EPA1,1,-1,"ANTHRAROB",Oc1ccc2c(O)c3ccccc3cc2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3070-86-8,EPA1,0,-1,,CC(=O)Nc1ccc(Oc2ccc(NC(=O)C)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
137-05-3,VITIC,1,-1,"MECRYLATE",COC(=O)C(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52671-42-8,EPA1,1,-1,,O=Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-95-3,VITIC,0,-1,"NITROBEN",[O-][N+](=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
463-58-1,EPA3,1,-1,"COS",O=C=S,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
142628-08-8,CCRIS,1,-1,,NC(CSC(F)(F)C(Cl)Br)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
NOCAS_M492,EPA1,0,-1,,C[C@@H](O)CN(C[C@@H](C)O)C[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2449-49-2,CCRIS,0,-1,,CC(N(C)C)c1ccccc1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
NOCAS_M192,EPA1,1,-1,,COC[C@@H](O)Cn1cc(nc1Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-85-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3cccc(c3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
33804-48-7,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107673-67-6,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2cccc3c4cc5ccccc5cc4cc1c23,"GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987"
NOCAS_M479,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26049-71-8,CCRIS,1,-1,,NNc1nc(cs1)c2ccc(N)cc2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
17683-09-9,EPA1,1,-1,,Cc1ccc(NN=NCc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78113-36-7,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC(C(O)C(O)CO)C(NC(=O)C)C=O)C(=O)N)C(=O)O,"SHIMADA,H, HATTORI,C AND SATO,T, MUTAGENICITY STUDIES OF MUROCTASIN,ARZNEIM.-FORSCH. 38(7A):1031-1033, 1988"
NOCAS_M91,EPA1,1,-1,,C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
220042-15-9,CCRIS,1,-1,,OC1=C\C(=N/c2ccc(cc2)[N+](=O)[O-])\C(=O)C=C1c3nnc(NC(=O)c4ccccc4)s3,"HASSAN,MA, MASLAT,AO, ABUSSAUD,M, AHMED,IC AND ALKOFAHI,AS, SYNTHESISOF 2,5-DISUBSTITUTED-1,4-BENZOQUINONE DERIVATIVES AS POTENTIAL ANTIMICROBIAL ANDCYTOTOXIC AGENTS, ARCH. PHARM. 331(12):385-388, 1998"
606-20-2,CCRIS,1,-1,,Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
13098-39-0,VITIC,0,-1,,FC(F)(F)C(=O)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2164-17-2,VITIC,0,-1,"FLUOMETUR",CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
37350-58-6,CCRIS,0,-1,"METOPROLO,METOPRBES,METOPRFUM,METOPRSUC,METOPRTRT",COCCc1ccc(OCC(O)CNC(C)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
26651-23-0,EPA1,1,-1,,OS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64371-62-6,CCRIS,1,-1,,CC1(CO1)c2ccc(cc2)c3ccccc3,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
87-56-9,EPA1,1,-1,,OC(=O)\C(=C(/Cl)\C=O)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142-62-1,EPA1,0,-1,"CAPROATE,CAPRYLANA,JM-299",CCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33857-26-0,VITIC,0,-1,,Clc1ccc2Oc3cc(Cl)ccc3Oc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99-30-9,EPA2,1,-1,"DICHLORON",Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
50-34-0,VITIC,0,-1,"PROPANTBR,PROPANTHE",CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
84-54-8,EPA1,0,-1,"DR9607166",Cc1ccc2C(=O)c3ccccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54818-87-0,EPA1,1,-1,,CC(=O)Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92887-88-2,CCRIS,1,-1,,CN(CCC#N)c1ccc(cc1)N=Nc2ccc3ncsc3c2,"ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZTHIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984"
72-55-9,VITIC,0,-1,"DDE",ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55792-21-7,EPA1,0,-1,"HEPTACAIN",CCCCCCCOc1ccccc1NC(=O)OCCN2CCCCC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2923-68-4,CCRIS,0,-1,,OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,"GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOXICOL.18(4):557-569, 1992"
1229-55-6,EPA1,1,-1,,COc1ccccc1N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1707-31-9,CCRIS,1,-1,,ON(C=O)c1ccc2ccccc2c1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
1192-62-7,EPA1,1,-1,,CC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13360-63-9,VITIC,0,-1,,CCCCNCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13177-28-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3c4ccccc4c1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
5381-78-2,CCRIS,0,-1,,Cn1cnc2cc(ccc12)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
86-26-0,EPA3,0,-1,,COc1ccccc1c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
108-83-8,VITIC,0,-1,,CC(C)CC(=O)CC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1774-66-9,CCRIS,0,-1,,Brc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
1635-63-8,CCRIS,0,-1,,CNP1(NC)NP(NC)(NC)NP(NC)(NC)N1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
13024-49-2,EPA1,1,-1,,Nc1ccc(CCc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79642-33-4,CCRIS,0,-1,,CCOC(=O)Nc1cccc2c3c[nH]ccc3nc12,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
96563-11-0,CCRIS,1,-1,,CC1c2ccccc2c3ccc(F)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
129-44-2,EPA1,1,-1,,Nc1cccc2C(=O)c3c(N)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6109-97-3,VITIC,1,-1,,CCn1c2ccccc2c3cc(N)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
125157-97-3,CCRIS,1,-1,,CC1C2C(=Nc3ccccc23)N(C)c4c(C)cccc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
2475-46-9,EPA1,1,-1,,CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51938-21-7,CCRIS,1,-1,,CCCCN(CCC(=O)OC)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
1635-61-6,CCRIS,1,-1,,Nc1cc(Cl)ccc1[N+](=O)[O-],"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
10312-83-1,EPA1,1,-1,,COCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53757-29-2,EPA3,1,-1,,Cc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
7227-92-1,CCRIS,1,-1,,CN(C)N=Nc1ccc(cc1)[N+](=O)[O-],"CERNA,M, LEPSI,P, ROSSNER,P AND POHLOVA,H, MUTAGENICITY OF SOMESUBSTITUTED 1-PHENYL-3,3-DIMETHYLTRIAZENES. I. THE SALMONELLA/MAMMALIANMICROSOME ASSAY AND REPAIR TEST, MUTAT. RES. 190(3):177-182, 1987"
3096-64-8,EPA1,1,-1,,Cc1ccc(C)c(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M281,EPA1,1,-1,,N1[C@@H]2[C@H]1c3c(ccc4ccccc34)c5ccccc25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-25-7,CCRIS,1,-1,,O=NN1CN2CN(CN(C2)N=O)C1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
181256-48-4,CCRIS,1,-1,,NNc1nc2ccc3nc4ccccc4c(O)c3c2s1,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
NOCAS_M74,EPA1,1,-1,,OC(=O)[C@@H](Cl)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5694-00-8,CCRIS,1,-1,,NC(=O)C1CO1,"HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985"
21340-68-1,EPA1,0,-1,"CLOFENAPA",COC(=O)C(C)(C)Oc1ccc(cc1)c2ccc(Cl)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
581-64-6,EPA1,1,-1,"THIONINE",Nc1ccc2nc3ccc(N)cc3[s+]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
31551-45-8,VITIC,1,-1,,[O-][N+](=O)c1ccc2c3ccc(cc3C(=O)c2c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17413-41-1,CCRIS,0,-1,"ARISTOGLU",COc1cccc2c1cc3N([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)c5cc6OCOc6c2c35,"PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988"
616-91-1,EPA1,1,-1,"ACCYSTEIN",CC(=O)N[C@@H](CS)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
160637-29-6,CCRIS,1,-1,,CC1=Cc2nc3c(ccc4ccccc34)c(C)c2C(O)C1O,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
544-16-1,EPA1,1,-1,,CCCCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1129-52-8,EPA3,1,-1,,ClC[C@@H]1O[C@H](CCl)O[C@H](CCl)O1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
580-21-2,CCRIS,0,-1,,Fc1ccc2ccccc2n1,"LAVOIE,EJ, DEFAUW,J, FEALY,M, WAY,BM AND MCQUEEN,CA, GENOTOXICITY OFFLUOROQUINOLINES AND METHYLQUINOLINES, CARCINOGENESIS 12(2):217-220,1991"
92-54-6,EPA1,0,-1,"PHPIPERAZ",C1CN(CCN1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1634-04-4,VITIC,0,-1,"MTBE",COC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
158729-31-8,CCRIS,0,-1,,CN(C)CCNS(=O)(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
548-83-4,EPA1,0,-1,"GALANGIN",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1806-29-7,EPA1,0,-1,,Oc1ccccc1c2ccccc2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-14-9,VITIC,0,-1,"VERATRALD",COc1ccc(C=O)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
623-25-6,EPA1,0,-1,,ClCc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130005-62-8,EPA1,1,-1,,Cc1cc(N)c(C)c2c3cc(O)ccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-58-2,CCRIS,0,-1,,Cc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
36239-01-7,CCRIS,1,-1,,CN(COC(=O)C)[N+](=O)[O-],"FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL. EFF. RELEVANCE HUM.CANCER):491-497, 1984"
389104-57-8,CCRIS,1,-1,,CC(C)c1c(N)ccc2c1Cc3ccccc23,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
17057-98-6,CCRIS,1,-1,,CC1c2ccccc2c3cccc(C)c13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
55-63-0,EPA1,1,-1,"NITROGLYC",[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115-90-2,EPA3,0,-1,"FENSULFOT",CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
131229-60-2,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(OC)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
NOCAS_M423,EPA1,0,-1,,Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@@H](Br)[C@@H](Br)CC[C@H]1Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6755-13-1,CCRIS,1,-1,,CN(C)C(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
4533-39-5,CCRIS,1,-1,"NITRACRIN,NITRACHCL",CN(C)CCCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-],"FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1987"
15131-84-7,CCRIS,1,-1,,O1C2C1c3c(ccc4ccccc34)c5ccccc25,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
13171-21-6,EPA1,1,-1,"PHOSPHAMI",CCN(CC)C(=O)\C(=C(\C)/OP(=O)(OC)OC)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87619-82-7,CCRIS,1,-1,,NC(CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,"DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROETHYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986"
114231-14-0,EPA1,0,-1,"DR9600627",COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
194479-75-9,CCRIS,1,-1,,Cc1ccc2nc3ccc(C)cc3c(N)c2c1,"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
431-63-0,CCRIS,0,-1,,FC(F)C(F)C(F)(F)F,"BROCK,WJ KELLY,DP MUNLEY,SM BENTLEY,KS MCGOWN,KM AND VALENTIN,R,INHALATION TOXICITY AND GENOTOXICTY OF HYDROFLUOROCARBON (HFC)-236FA ANDHFC-236EA, INT. J. TOXICOL. 19(2):69-83, 2000"
149396-91-8,CCRIS,0,-1,,Cc1ccc(c(O)c1C(O)c2ncc([N+](=O)[O-])n2C)C(C)(C)C,"DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AMES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993"
7220-79-3,VITIC,1,-1,"METHTHION,METHIONUM",CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
127072-58-6,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\C=C\OCC(O)CO,"VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990"
143922-99-0,CCRIS,0,-1,,CC(=O)Nc1cccc(N=Nc2cccc(NC(=O)C)c2C)c1C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
96-31-1,VITIC,0,-1,"DIMEUREA",CNC(=O)NC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M359,EPA1,0,-1,,CCCC[C@@H](CC)COCCC#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
173106-65-5,CCRIS,0,-1,,CC1(C)CC(C(=O)NCCCCCCCCCCCC(=O)O)C(C)(C)N1O,"GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992"
27343-29-9,EPA3,1,-1,,Cc1cc2C(=O)CCCc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
121-33-5,VITIC,0,-1,"VANILLIN",COc1cc(C=O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
80-39-7,VITIC,0,-1,,CCNS(=O)(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4553-62-2,EPA3,1,-1,,C[C@H](CCC#N)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3340-94-1,EPA1,1,-1,,Cc1c2ccccc2nc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80734-02-7,CCRIS,0,-1,,CC1=C(COC(=O)C2N3C(SC2(C)C)C(NC(=O)C(N)c4ccccc4)C3=O)OC(=O)O1,"IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984"
26091-73-6,CCRIS,0,-1,"OXYPEUCED",CC1(C)OC1COc2c3C=CC(=O)Oc3cc4occc24,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
50-47-5,CCRIS,0,-1,"DESIPRAMI,DESIPRHCL",CNCCCN1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
20983-67-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(Nc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103124-62-5,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)cc2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
488-23-3,EPA1,0,-1,,Cc1ccc(C)c(C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112725-15-2,CCRIS,1,-1,,CN(N=O)C(OC(=O)C)C(=O)C,"NAGEL,DL, MIRVISH,SS, WALLCAVE,L AND WALKER,B, ALPHA-ACETOXYDERIVATIVES OF METHYL-2-OXOPROPYLNITROSAMINE. SYNTHESIS, HYDROLYSIS RATE ANDBACTERIAL MUTAGENICITY,CANCER LETT. 36(3):325-332, 1987"
107673-66-5,EPA1,1,-1,,[O-][N+](=O)C1=Cc2cc3cc4ccccc4cc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
41267-76-9,EPA1,1,-1,,CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3736-59-2,CCRIS,0,-1,"DR9507955",Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C=O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
55028-70-1,CCRIS,0,-1,,CCCCCC(C)(O)\C=C\C1C(O)CC(=O)C1C\C=C\CCCC(=O)O,"INOUE,M, OHNO,M, SATO,T AND NIKI,R, MUTAGENICITY TEST ON15(R)-15-METHYLPROSTAGLANDIN E2 (ARAPROSTIL). REVERSION TEST IN BACTERIA, YAKURITO CHIRYO 16(SUPPL. 4):995-998, 1988"
103-90-2,VITIC,0,-1,"PARACETAM",CC(=O)Nc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
509-14-8,EPA2,1,-1,"DR9804702",[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
108283-48-3,CCRIS,1,-1,,CC(C)(C)OC(=O)NC(CN=N#N)C(=O)OC(C)(C)C,"LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987"
123447-62-1,CCRIS,0,-1,"NM-441",CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4,"IWAKURA,K, TAMURA,H, YAMASHITA,Y, WATANABE,M, SUMI,N, SHINDO,Y, ANDO,MAND KOJIMA,M, MUTAGENICITY STUDIES OF PRULIFLOXACIN (NM441) AND THE ACTIVEMETABOLITE (NM394), J. TOXICOL. SCI. 21(SUPPL. 1):241-257, 1996"
1877-73-2,CCRIS,0,-1,,OC(=O)Cc1cccc(c1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
527-53-7,VITIC,0,-1,,Cc1cc(C)c(C)c(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60-35-5,VITIC,0,-1,"ACETAMIDE,PLATINUMR",CC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
215226-70-3,CCRIS,1,-1,,OC(=O)\C(=C(/CCl)\C=O)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
155164-63-9,CCRIS,0,-1,,CC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
98447-32-6,CCRIS,1,-1,,ClCC(=O)Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
117-18-0,CCRIS,0,-1,"TECNAZENE",[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl,"HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983"
NOCAS_M61,EPA1,1,-1,,CC(C)(C)c1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63408-86-6,EPA3,1,-1,,ONc1cc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
146177-61-9,EPA1,1,-1,,Cc1cnc2c(n1)c(C)c(C)c3c2nc(N)n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61034-40-0,EPA2,0,-1,,CC1CN(CC(C)N1C(=O)c2ccccc2)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
98-33-9,EPA1,0,-1,,Cc1cc(ccc1N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
478-06-8,CCRIS,0,-1,,OC(=O)c1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
97629-64-6,CCRIS,0,-1,,Cc1cc(N)c(c(C)c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
75-65-0,VITIC,0,-1,"BUTANOLTE",CC(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91991-23-0,CCRIS,0,-1,,CC(C)CC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
NOCAS_M86,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57166-92-4,VITIC,1,-1,,NCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2550-75-6,CCRIS,0,-1,"CHLORBICY",ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
643-22-1,EPA1,0,-1,,CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-34-5,VITIC,0,-1,,CCCCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
32766-75-9,EPA3,1,-1,,CCCCCCCCCCCCCC(=O)N(O)c1ccc2c(Cc3ccccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
5412-25-9,CCRIS,1,-1,,OP(=O)(OCC(Br)CBr)OCC(Br)CBr,"LYNN,RK, GARVIE-GOULD,C, WONG,K AND KENNISH,JM, METABOLISM,DISTRIBUTION, AND EXCRETION OF THE FLAME RETARDANT,TRIS(2,3-DIBROMOPROPYL)PHOSPHATE (TRIS-BP) IN THE RAT: IDENTIFICATION OFMUTAGENIC AND NEPHROTOXIC METABOLITES, TOXICOL. APPL. PHARMACOL. 63:105-119,1982"
67-47-0,EPA1,1,-1,"HOMEFURFA",OCc1oc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114460-38-7,EPA1,1,-1,,Cn1ccc2ccc3ccc4ccc(O)cc4c3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6422-86-2,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC,"BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994"
NOCAS_M18,EPA1,1,-1,,C[C@@H](O)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81593-15-9,CCRIS,1,-1,,ClN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
146-59-8,EPA1,1,-1,"ICR-170",CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
957-52-8,EPA1,1,-1,,ClCc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82017-48-9,CCRIS,0,-1,"SA-981",CC1(C)SSCC(NC1=O)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
86607-81-0,EPA1,1,-1,,[O-][N+](=O)c1cccc2c1oc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7220-81-7,CCRIS,1,-1,"AFLATOXB2",COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
122-04-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57775-29-8,CCRIS,0,-1,"CARAZOLOL",CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
143-50-0,VITIC,0,-1,"CHLORDECO",ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
90-02-8,EPA1,0,-1,"SALICYALD",Oc1ccccc1C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53797-18-5,EPA3,1,-1,,OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
621-33-0,EPA3,1,-1,"PHENETIDM",CCOc1cccc(N)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M501,EPA1,0,-1,,CCOC[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117-39-5,VITIC,1,-1,"QUERCETIN",OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4513-36-4,EPA1,0,-1,,CC(C)(C)COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60564-31-0,CCRIS,1,-1,,Nc1cc2c(cc1[N+](=O)[O-])[nH]c3ccccc23,"ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995"
129-15-7,EPA2,1,-1,,Cc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
95-77-2,VITIC,0,-1,,Oc1ccc(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
103-50-4,VITIC,0,-1,,C(OCc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M266,EPA1,1,-1,,Cc1ccc(CC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132769-75-6,CCRIS,1,-1,,OC1C2OC2c3c(ccc4ccc5c6ccccc6ccc5c34)C1O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
552-30-7,VITIC,0,-1,,OC(=O)c1ccc2C(=O)OC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5776-38-5,EPA1,1,-1,,C[n+]1c2ccccc2c(N)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117760-92-6,EPA1,1,-1,,O[C@@H]1C=Cc2c([C@H]1O)c3ccc4ccccc4c3cc2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4450-68-4,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)OCc2ccc(cc2)[N+](=O)[O-],"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
90811-87-3,CCRIS,0,-1,,O=C(\C=C\c1ccc(Oc2ccccc2)cc1)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
120-71-8,VITIC,1,-1,,COc1ccc(C)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
592-41-6,VITIC,0,-1,,CCCCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
841-18-9,EPA3,1,-1,,CC(=O)Nc1ccc(\C=C/c2ccccc2)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
76-12-0,EPA3,1,-1,,FC(Cl)(Cl)C(F)(Cl)Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
557-48-2,CCRIS,0,-1,,CC\C=C\CC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
114416-29-4,CCRIS,0,-1,,OC1C=Cc2c(ccc3ncccc23)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
NOCAS_M169,EPA1,1,-1,,CCCC[C@@H](CC)COC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
479-13-0,EPA1,0,-1,"COUMESTRO",Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92-59-1,VITIC,0,-1,,CCN(Cc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
72-43-5,VITIC,0,-1,"METHOXYCL",COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M171,EPA1,1,-1,,CCCCN(C[C@@H](O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87-66-1,VITIC,1,-1,"PYROGALLO",Oc1cccc(O)c1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
77-78-1,VITIC,1,-1,"DIMESULFA",COS(=O)(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
18463-85-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc3ncsc3c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
530-50-7,EPA1,0,-1,,NN(c1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96337-40-5,CCRIS,0,-1,,CCN=[N+](C)[O-],"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
141511-30-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc4c(CCc5ccccc45)cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
80-47-7,EPA3,1,-1,,C[C@@H]1CC[C@H](CC1)C(C)(C)OO,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
505-70-4,EPA1,0,-1,"MUCONATE",OC(=O)\C=C\C=C\C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109910-98-7,CCRIS,0,-1,,OC1C(O)c2cc3cc(ccc3cc2CC1=O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
110-46-3,EPA1,1,-1,"AMYLNITRI",CC(C)CCON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3081-61-6,CCRIS,0,-1,,CCNC(=O)CCC(N)C(=O)O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
25152-84-5,EPA3,0,-1,,CCCCC\C=C/C=C\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
816-57-9,EPA1,1,-1,,CCCN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-62-9,VITIC,0,-1,"MEOLEATE",CCCCCCCC\C=C/CCCCCCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
367-25-9,VITIC,1,-1,,Nc1ccc(F)cc1F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
393-75-9,VITIC,0,-1,"DR9603767",[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81789-85-7,CCRIS,0,-1,"INDENOLOL,INDENOHCL",CC(C)NCC(O)COc1cccc2CC=Cc12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
218-19-9,EPA1,1,-1,,c1ccc2c(c1)ccc3c2ccc4cccnc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68267-98-1,CCRIS,0,-1,,CN(C(=O)CCl)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
120-62-7,EPA3,0,-1,,CCCCCCCCS(=O)[C@H](C)Cc1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1070-66-2,CCRIS,1,-1,,CCCCC(=C)C=O,"EDER,E AND DEININGER,C, MUTAGENICITY OF 2-ALKYLPROPENALS IN SALMONELLATYPHIMURIUM STRAIN TA 100:STRUCTURAL INFLUENCES, ENVIRON. MOL. MUTAGEN.37(4):324-328, 2001"
139-65-1,VITIC,1,-1,,Nc1ccc(Sc2ccc(N)cc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54150-69-5,VITIC,1,-1,,COc1ccc(N)c(OC)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
127-19-5,VITIC,0,-1,"DIMEACAMI",CN(C)C(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58209-98-6,EPA3,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C([C@@H](Cl)[C@@H](Cl)C5=O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
114454-59-0,CCRIS,1,-1,,OC1C(O)c2ccc(c3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988"
82298-37-1,CCRIS,0,-1,,OC1C(Oc2cccc3c4ccc5cccc6ccc(cc23)c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
27591-97-5,EPA3,1,-1,"IC-32,TILORDHCL",CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
17455-13-9,EPA1,0,-1,"18CROWN6",C1COCCOCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1634-78-2,EPA3,0,-1,,CCOC(=O)C[C@@H](SP(=O)(OC)OC)C(=O)OCC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
8003-22-3,EPA1,1,-1,"QUINOLINY",O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4n3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64-19-7,VITIC,0,-1,"ACETATE,ALACETATE,AMMONACET,CAACETATE,CUACETATE,RH2TETRAA,PBACETATE,LI-ACETAT,MGACETATE,K-ACETATE,AGACETATE,NAACETATE,TL-ACETAT,ZNACETATE",CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
119631-00-4,EPA1,1,-1,,Cc1ccc(cc1N)N=Nc2ccc(C)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77-47-4,VITIC,0,-1,,ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
121-44-8,VITIC,0,-1,"TRIETAMIN",CCN(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
77061-07-5,CCRIS,1,-1,,BrCc1cccc2c3cccc4cccc(c12)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
133762-79-5,CCRIS,1,-1,,Nc1nc(N)c2ncn(CC(O)CN=N#N)c2n1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
3173-53-3,VITIC,0,-1,"CYCHEXISO",O=C=NC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13048-33-4,VITIC,0,-1,"HXDIOLDAC",C=CC(=O)OCCCCCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
148193-38-8,CCRIS,1,-1,,O=C1N(CC2CO2)Sc3cc(OCC4CO4)ccc13,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
94-20-2,VITIC,0,-1,"CLPROPAMI,CLPROPMET",CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-08-0,CCRIS,0,-1,"HOBENZALP",Oc1ccc(C=O)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
2179-59-1,VITIC,0,-1,,CCCSSCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60905-56-8,CCRIS,0,-1,,OC(Nc1snc2ccccc12)C(Cl)(Cl)Cl,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
28860-95-9,CCRIS,1,-1,,CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
1163-19-5,VITIC,0,-1,,Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88-23-3,VITIC,0,-1,,Nc1cc(Cl)cc(c1O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
193-40-8,EPA1,0,-1,,c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
287-92-3,VITIC,0,-1,"CYCLOPENA",C1CCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76-01-7,VITIC,0,-1,,ClC(Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
70853-94-0,EPA1,1,-1,,Cc1ccc(NO)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
624-92-0,VITIC,0,-1,"DIMEDISUL",CSSC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
524-15-2,EPA1,1,-1,"FAGARINEG",COc1cccc2c(OC)c3ccoc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
526-73-8,EPA1,1,-1,,Cc1cccc(C)c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55256-49-0,CCRIS,0,-1,,Oc1cccc2Oc3cc4OC5OC=CC5c4c(O)c3C(=O)c12,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
NOCAS_M368,EPA1,0,-1,,N[C@H](Cc1ccc(F)cc1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126637-65-8,CCRIS,1,-1,,NC(CSC(F)(F)C(Br)Br)C(=O)O,"FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2):157-163,1994"
476-66-4,VITIC,0,-1,"ELLAGATE",Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
171866-15-2,EPA1,1,-1,,C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)[C@H](I)[C@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56525-94-1,CCRIS,0,-1,,COc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
54779-53-2,EPA1,1,-1,"AMINOELLI",Cc1c2ccncc2c(C)c3c4cc(N)ccc4[nH]c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6449-35-0,EPA1,1,-1,,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6ccc(N)cc6cc5S(=O)(=O)O)c(OC)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133762-85-3,CCRIS,1,-1,,CSc1ncnc2c1ncn2CC(O)CN=N#N,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
61-25-6,VITIC,0,-1,"PAPAVERIN,PAPAVADEN,PAPAVCODE,PAPAVERCR,PAPAVEHBR,PAPAVEHCL,PAPAVERMA,PAPAVENIC,PAPAVERNI,PAPAVERPH,PAPAVERSA,PAPAVERSU,PAPAVETEP",COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54-91-1,EPA1,1,-1,"PIPOBROMA",BrCCC(=O)N1CCN(CC1)C(=O)CCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1141-35-1,EPA1,0,-1,,Clc1ccc(cc1)c2oc3ccccc3n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-93-0,VITIC,0,-1,"CYCLOHNOL",OC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
28166-06-5,CCRIS,1,-1,,[O-][N+](=O)c1cc(ccc1F)N=N#N,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
475-80-9,EPA1,1,-1,"ARISTOLO2",OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4444-68-2,VITIC,0,-1,,CCCCN(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
97-86-9,VITIC,0,-1,,CC(C)COC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13014-18-1,VITIC,1,-1,,Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56892-33-2,EPA3,1,-1,,Oc1cc2c3ccccc3cc4ccc5cccc1c5c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
122088-20-4,EPA1,1,-1,,O[C@H]1C=Cc2ccc3nc4ccc5ccccc5c4cc3c2[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99152-10-0,CCRIS,1,-1,,CC(C)C(NC(=O)C)C(=O)N(CC(=O)O)N=O,"CHALLIS,BC, HOPKINS,AR, MILLIGAN,JR, MASSEY,RC, ANDERSON,D ANDBLOWERS,SD, THE MUTAGENIC PROPERTIES OF N-NITROSOPEPTIDES IN THE AMES TEST,TOXICOL. LETT. 26(2-3):89-93, 1985"
119-75-5,VITIC,0,-1,,[O-][N+](=O)c1ccccc1Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120-83-2,VITIC,0,-1,"DICLPHE24",Oc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55556-88-2,EPA3,1,-1,,C[C@@H]1CN(N=O)[C@@H](C)CN1N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
122-01-0,CCRIS,0,-1,,ClC(=O)c1ccc(Cl)cc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
118-58-1,VITIC,0,-1,"BZSALICYL",Oc1ccccc1C(=O)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56120-28-6,CCRIS,0,-1,,OS(=O)(=O)c1ccc(NN=Nc2ccc(cc2)S(=O)(=O)O)cc1,"YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995"
645-45-4,EPA1,1,-1,,ClC(=O)CCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
951-80-4,EPA1,1,-1,,Nc1ccc2c(N)c3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7097-60-1,EPA1,0,-1,,NCC(=O)NCC(=O)NCC(=O)NCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56600-58-9,EPA1,1,-1,,CCc1ccc2C(=O)c3ccccc3C(=O)c2c1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
431-89-0,CCRIS,0,-1,"DR9600302",FC(C(F)(F)F)C(F)(F)F,"DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMURIUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997"
10474-14-3,CCRIS,0,-1,,CC(Br)(CCl)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
538-41-0,EPA1,1,-1,,Nc1ccc(cc1)N=Nc2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-01-2,VITIC,0,-1,,CC(=O)CC(=O)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
193-39-5,EPA1,1,-1,,c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146795-37-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2F,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
138835-33-3,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4c(ccc1c24)c5ccccc5[n+]3[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146795-41-7,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(Br)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
110-57-6,EPA1,1,-1,,ClC\C=C\CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53-94-1,EPA1,1,-1,,ONc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-46-5,VITIC,0,-1,,Cc1ccccc1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1517-05-1,CCRIS,1,-1,,OCCN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
624-18-0,VITIC,1,-1,"PHENDIAMP",Nc1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
37850-99-0,CCRIS,0,-1,,CC(=O)c1c(O)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c12,"KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992"
885-82-5,CCRIS,0,-1,,Oc1ccc(cc1[N+](=O)[O-])c2ccccc2,"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
84174-24-3,EPA1,1,-1,,CN(Cc1ccc(cc1)[N+](=O)[O-])N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2475-45-8,VITIC,1,-1,"DR9600858",Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
576-24-9,VITIC,0,-1,,Oc1cccc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
610-14-0,VITIC,1,-1,,[O-][N+](=O)c1ccccc1C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57470-96-9,CCRIS,0,-1,,CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
19952-47-7,EPA3,0,-1,,Nc1nc2c(Cl)cccc2s1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
82856-97-1,CCRIS,1,-1,,CC(C)c1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
146795-40-6,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Cl,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
99601-30-6,EPA1,1,-1,,CCn1c(N)nc2c3ncc(C)nc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35089-70-4,CCRIS,1,-1,,CCCCCCN(N=O)C(=N)N[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
4629-58-7,CCRIS,1,-1,,Nc1ccc(\C=C\c2ccc(cc2)[N+](=O)[O-])cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
7040-57-5,CCRIS,0,-1,,CC(OP(=O)(C)Cl)C(C)(C)C,"IVANOVIC,V, RAPIC,V AND BOSKOVIC,B, PINACOLYLMETHYLPHOSPHONOCHLORIDATE: IN VITRO COVALENT BINDING TO DNA AND MUTAGENICITY INTHE AMES TEST, MUTAT. RES. 142(1-2):9-12, 1985"
3602-55-9,EPA1,1,-1,,CC(C)(C)C1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131229-63-5,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(Br)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
96563-08-5,CCRIS,1,-1,,CC1c2ccccc2c3c(C)cccc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
86827-66-9,CCRIS,1,-1,,Cc1cc2ccccc2c3ccc4C(=O)C(=O)C=Cc4c13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
105-59-9,VITIC,0,-1,"DR9700887",CN(CCO)CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110-44-1,EPA3,0,-1,,C\C=C/C=C\C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
549-38-2,EPA3,1,-1,,C[C@@H]1CCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
583-39-1,EPA3,0,-1,"MERBENZIM",Sc1nc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
136196-46-8,CCRIS,0,-1,,[O-][N+](=O)c1ccc(N\N=C(\N=Nc2ccc(I)cc2)/c3ccccc3)cc1,"CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROCHEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990"
142044-39-1,CCRIS,0,-1,,[O-][n+]1cccc2C=CC3OC3c12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
57309-30-5,CCRIS,0,-1,,ON1c2ccccc2\C(=N/c3ccccc3)\C1(c4ccccc4)c5ccccc5,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
139493-54-2,CCRIS,1,-1,,Cc1ccc2cc(C)c3c4C5OC5C(O)C(O)c4ccc3c2c1,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
76144-81-5,EPA1,0,-1,"MILDRONAT",C[N+](C)(C)NCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105052-38-8,EPA1,1,-1,"R-7780",[O-][N+](=O)C1=Cc2cccc3cccc(O1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23511-78-6,CCRIS,1,-1,,BrCCC(Br)Br,"BELITSKY,GA, LYTCHEVA,TA, KHITROVO,IA, SAFAEV,RD, ZHURKOV,VS,VYSKUBENKO,IF, SYTSHOVA,LP, SALAMATOVA,OG, FOLDT,EG, KHUDOLEY,VV, MIZGIREV,IV,KHOVANOVA,EM, UGNIVENKO,EG, TANIRBERGENOV,TB, MALINOVSKAYA,KI, REVAZOVA,YA,INGEL,FI, BRATSLAVSKY,VA, TERENTYEV,AB, SHAPIRO,AA AND WILLIAMS,GM, GENOTOXICITYAND CARCINOGENICITY TESTING OF 1,2-DIBROMOPROPANE AND 1,1,3-TRIBROMOPROPANE INCOMPARISON TO 1,2-DIBROMO-3-CHLOROPROPANE, CELL BIOL. TOXICOL. 10(4):265-279,1994"
137-18-8,EPA1,0,-1,"DR9601111",CC1=CC(=O)C(=CC1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3054-60-2,CCRIS,1,-1,,Cc1ccc(NC2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
127923-99-3,CCRIS,1,-1,,OC(CC(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
2564-64-9,CCRIS,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3ccc4ccccc4c13,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
2941-64-2,VITIC,0,-1,,CCSC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91-66-7,VITIC,0,-1,,CCN(CC)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
485-47-2,VITIC,0,-1,"NINHYDRIN",OC1(O)C(=O)c2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
869-01-2,EPA1,1,-1,"NITROSOBU",CCCCN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28289-54-5,EPA1,0,-1,"MPTP",CN1CCC(=CC1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109143-17-1,CCRIS,1,-1,,[O-][N+](=O)c1oc2cc(ccc2c1)N(CCCl)CCCl,"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
33089-61-1,EPA1,0,-1,,CN(\C=N\C=N\c1ccc(C)cc1C)c2ccc(C)cc2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60504-57-6,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
6358-31-2,EPA3,0,-1,,COc1ccccc1NC(=O)[C@H](N=Nc2ccc(cc2OC)[N+](=O)[O-])C(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
109897-78-1,CCRIS,1,-1,,OC1C=Cc2cc3ccc(cc3cc2C1O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
89837-94-5,EPA1,1,-1,,CC(=O)CN(COC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
21739-91-3,EPA1,1,-1,,COc1ccc(cc1)\C(=C/C(=O)O)\Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-60-1,EPA3,1,-1,,C[C@H](CCl)O[C@H](C)CCl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98809-36-0,CCRIS,0,-1,,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
99-75-2,VITIC,0,-1,,COC(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
623-17-6,VITIC,1,-1,,CC(=O)OCc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25155-25-3,EPA1,0,-1,,CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1709-52-0,EPA1,0,-1,,CNS(=O)(=O)c1ccc(N)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
32740-01-5,EPA1,1,-1,,Cc1cccc2c(C)c3ccc4ccccc4c3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
578-54-1,EPA1,0,-1,,CCc1ccccc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132172-56-6,CCRIS,1,-1,,O1C=CC=Cc2c1c3ccccc3c4cc5ccccc5cc24,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
17573-23-8,EPA1,1,-1,,C1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2491-52-3,EPA3,1,-1,,[O-][N+](=O)c1ccc(cc1)N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
123-35-3,VITIC,0,-1,"MYRCENEB",CC(=CCCC(=C)C=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99-12-7,VITIC,1,-1,,Cc1cc(C)cc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
81-54-9,EPA1,1,-1,"PURPURIN",Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121-79-9,VITIC,0,-1,"GALLATEPR",CCCOC(=O)c1cc(O)c(O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
494-03-1,EPA1,1,-1,"CHLORNAPH",ClCCN(CCCl)c1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111858-68-5,CCRIS,1,-1,,Cc1ccc(cc1)N(CC2(O)OCC(O)C(O)C2O)N=O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
584-84-9,VITIC,1,-1,,Cc1ccc(cc1N=C=O)N=C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
920-37-6,EPA1,0,-1,,ClC(=C)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6027-98-1,EPA1,0,-1,"HARMALINE",COc1ccc2c3CCN=C(C)c3[nH]c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
154028-32-7,EPA1,1,-1,,COc1cccc(\C=C\c2ccc(N)cc2)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13147-25-6,EPA3,1,-1,,CCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
103748-25-0,EPA1,1,-1,,Cn1c(N)nc2cc(Cl)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1975-50-4,VITIC,1,-1,,Cc1c(cccc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118995-83-8,CCRIS,1,-1,,NC(CCC(=O)NC(CSC(=O)NCCCCl)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
106449-56-3,CCRIS,0,-1,,Nc1nc(O)nc2c1ncn2C3CC(O)C(CO)O3,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
491-36-1,CCRIS,0,-1,,Oc1ncnc2ccccc12,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
14129-84-1,EPA1,1,-1,,ClC(Cl)C(=C(Cl)Cl)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
326-61-4,VITIC,0,-1,,CC(=O)OCc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
126572-79-0,CCRIS,1,-1,,OC(=O)\C(=C(\C(Cl)Cl)/C(=O)O)\Cl,"CHRISTMAN,RF, KRONBERG,K, SINGH,R, BALL,LM AND JOHNSON,JD,IDENTIFICATION OF MUTAGENIC BY-PRODUCTS FROM AQUATIC HUMIC CHLORINATION, WATERRESOURCES RESEARCH INSTITUTE, RALEIGH, N.C., REPORT NO. 259, NTIS PB92-183755,1991"
481-72-1,EPA1,1,-1,"ALOEEMODI",OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53473-85-1,EPA1,1,-1,,Nc1ccc2sncc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109875-50-5,CCRIS,1,-1,,Nc1[nH]c(nc2ncnc12)c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
149-30-4,VITIC,0,-1,"MERCAPBEN",Sc1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
35691-65-7,EPA3,0,-1,,BrC[C@](Br)(CCC#N)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1562-94-3,EPA3,1,-1,,COc1ccc(cc1)N=[N+]([O-])c2ccc(OC)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
122-14-5,CCRIS,1,-1,"FENITROTH",COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
100-29-8,VITIC,1,-1,"NITROPHEP",CCOc1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76547-98-3,EPA1,0,-1,"LISINOPRI",NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15721-02-5,EPA2,1,-1,,Nc1cc(Cl)c(cc1Cl)c2cc(Cl)c(N)cc2Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
13010-47-4,EPA1,1,-1,"LOMUSTINE",ClCCN(N=O)C(=O)NC1CCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3731-39-3,EPA1,0,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128714-75-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(c4ccccc4c5ccc1c2c35)[N+](=O)[O-],"FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992"
71400-34-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2Oc3ccc(cc3Oc2c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
151378-34-6,EPA1,1,-1,,O[C@@H]1[C@@H]2O[C@@H]2c3c(ccc4c5cccc6cccc(c34)c56)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-68-4,EPA1,1,-1,,Nc1ccc(c(Cl)c1)c2ccc(N)cc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
471-80-7,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(=C)C(O)(CCC23)C4)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
13676-54-5,EPA1,0,-1,,O=C1C=CC(=O)N1c2ccc(Cc3ccc(cc3)N4C(=O)C=CC4=O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M549,EPA1,0,-1,,CCCC[C@H](CC)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25155-23-1,EPA1,0,-1,,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc3ccc(C)cc3C)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69458-17-9,CCRIS,0,-1,,CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
1571-08-0,VITIC,0,-1,,COC(=O)c1ccc(C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122547-49-3,CCRIS,0,-1,,CC(O)C1C2SC(=C(N2C1=O)C(=O)O)C3CCCO3,"NAKANISHI,Y, OHNISHI,S AND OTAKA,T, MUTAGENICITY STUDY OF FROPENEMSODIUM (SY5555), OYO YAKURI 47(2):133-137, 1994"
88552-47-0,CCRIS,1,-1,,ClC1=CC(=O)C(Cl)(Cl)C1=O,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
84807-61-4,CCRIS,0,-1,,CC1(C)CCCC2(C)C1CCC3(C)C2CC=C(C=O)C3C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
1516-73-0,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccccc12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
57830-29-2,CCRIS,0,-1,,CN(C)CCN(Cc1ccc(O)cc1)c2ccccn2,"HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1):97:106,1987"
4825-86-9,CCRIS,0,-1,,CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,"WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991"
77-92-9,EPA1,0,-1,"ALCITRATE,NH4CITRAT,BENZALKCI,BETAINECI,BICITRATE,CACITRATE,CANCNCITR,CHOLIDHCL,CITRABIAM,CITRATDNA,CITRAMGNA,CITRATE,DE-NOL,ERCITRATE,FE-CITRAT,FERROCHOL,CITRACAFE,FECITRATE,FECITFE59,GD-CITRAT,GACITRATE,FEAMMCITR,ISOMETHCI,CITRATELI,LYCAMED,MGCITRATE,METHENCIT,PIPERAZCI,PUCITRATE,KMGCITRAT,DR0004090,SANUMGERM,CITRATEAG,NAK-CITRA,KCITRATE,TROMETACI,ZNCITRATE",OC(=O)CC(O)(CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58139-52-9,EPA3,1,-1,,[O-][N+](=O)c1csc(c1)c2csc(NC=O)n2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
7779-30-8,VITIC,0,-1,,CCC(=O)\C=C\C1C(=CCCC1(C)C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122-66-7,VITIC,1,-1,"DR9900752",N(Nc1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104485-01-0,CCRIS,0,-1,,CCCCCOc1cccc(NC(=O)OC2CCCCC2N3CCCC3)c1,"SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990"
102-69-2,VITIC,0,-1,,CCCN(CCC)CCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
170660-62-5,CCRIS,1,-1,,ClC(=C1CC(=O)NC1=O)Cl,"HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1996"
516-06-3,CCRIS,0,-1,,CC(C)C(N)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
123-68-2,EPA1,0,-1,,CCCCCC(=O)OCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-16-8,VITIC,0,-1,,Nc1cccc(c1)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
93-27-6,EPA1,1,-1,,COc1cc(ccc1NC(=O)C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133331-34-7,EPA1,1,1,,CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC4([C@@H]5C[C@@H](Br)CC[C@]5(C)[C@@H]3CC[C@]12C)S(=O)(=O)CCS4(=O)=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6884-87-3,EPA1,0,-1,,CNS(=O)(=O)c1ccc(NC(=O)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30516-87-1,EPA1,1,-1,,CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120812-50-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c3CCCCc3c4cccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
16219-99-1,EPA2,0,-1,,CN(N=O)c1ccncc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
115-53-7,EPA1,0,-1,,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
116-06-3,EPA3,0,-1,,CNC(=O)O\N=C/C(C)(C)SC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
34250-70-9,CCRIS,1,-1,,CC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
106686-68-4,CCRIS,0,-1,,C=CCN(CC=C)C1C(N2C3C2c4ccccc4c5ccccc35)c6ccccc6c7ccccc17,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
122587-20-6,CCRIS,1,-1,,CC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
62960-69-4,CCRIS,1,-1,,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCc7c[nH]cn7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
146795-35-9,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccc(F)cc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
215226-74-7,CCRIS,0,-1,,OC(=O)\C(=C(/CCl)\C(=O)O)\Cl,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
708-42-9,CCRIS,0,-1,,CCCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
141691-41-0,EPA1,1,-1,,Cn1c(N)nc2cc(ccc12)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105427-02-9,CCRIS,1,-1,,O=C(NCc1ccccc1)C2CO2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
3034-42-2,EPA3,1,-1,,Cn1cncc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1073-05-8,EPA3,1,-1,,O=S1(=O)OCCCO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1878-66-6,EPA1,0,-1,"DR9504575",OC(=O)Cc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99-07-0,VITIC,1,-1,,CN(C)c1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
779-03-3,EPA1,1,-1,,Nc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-74-8,VITIC,1,-1,,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
579-66-8,EPA1,1,-1,,CCc1cccc(CC)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1204-72-4,CCRIS,0,-1,,Cc1cc2ccccc2cc1[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
109527-10-8,CCRIS,1,-1,,CC(=O)OC1COC(Nc2ccc(cc2)[N+](=O)[O-])C(OC(=O)C)C1OC(=O)C,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
38966-21-1,CCRIS,0,-1,,CC1(CO)C(O)CCC2(C)C1CCC3CC4CC23CCC4(O)CO,"SUTER,W AND ROMAGNA,F, DNA REPAIR INDUCED BY VARIOUS MUTAGENS IN RATHEPATOCYTE PRIMARY CULTURES MEASURED IN THE PRESENCE OF HYDROXYUREA, GUANAZOLEOR APHIDICOLIN, MUTAT. RES. 231(2):251-64, 1990"
10264-12-7,CCRIS,0,-1,,CCC(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
NOCAS_M87,EPA1,1,-1,,C[C@@H](Cl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M343,EPA1,0,-1,,OC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(=C(Cl)[C@]1(Cl)C2(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101328-96-5,CCRIS,1,-1,,ClC1(Cl)C(=O)C=CC1=O,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
24966-35-6,CCRIS,0,-1,,CNC(=O)N(O)C(=O)NC,"LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986"
590-17-0,VITIC,0,-1,,BrCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58139-48-3,EPA2,1,-1,,[O-][N+](=O)c1ccc(s1)c2nc(N3CCOCC3)c4ccccc4n2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
107-29-9,EPA3,1,-1,,C\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
126420-92-6,CCRIS,1,-1,,Fc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
2224-15-9,CCRIS,1,-1,"DR9900305",C(COCC1CO1)OCC2CO2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
3567-66-6,EPA1,0,-1,"DR9607817",Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
836-30-6,CCRIS,0,-1,,[O-][N+](=O)c1ccc(Nc2ccccc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
2304-83-8,EPA1,0,-1,,O=C1C=Cc2c(ccc3c2ccc4ccccc34)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6098-45-9,EPA1,1,-1,,CC(=O)N(OC(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82085-94-7,EPA1,0,-1,"ROTRAXHCL,TEI-5103",NC[C@@H]1CC[C@H](CC1)C(=O)c2ccc(CCC(=O)O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92557-61-4,CCRIS,1,-1,,Cn1cc(CC2(O)C(=O)CC3C(O)COC23O)c4ccccc14,"MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994"
4437-51-8,EPA1,1,-1,,CCC(=O)C(=O)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
505-60-2,EPA1,1,-1,"SULFURMUS",ClCCSCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110021-94-8,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccc(cc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
13593-03-8,EPA1,0,-1,"QUINALPHO",CCOP(=S)(OCC)Oc1cnc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93-79-8,VITIC,0,-1,,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M315,EPA1,0,-1,,CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(c1)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51042-51-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2cccc(c2)[N+](=O)[O-])cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
54992-23-3,CCRIS,1,-1,"NIFURSTNA",OC(=O)c1ccc(\C=C\c2oc(cc2)[N+](=O)[O-])cc1,"TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992"
132-86-5,EPA1,1,-1,,Oc1cc(O)c2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-39-3,EPA3,0,-1,,C\C(=C\c1ccccc1)\C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
114460-40-1,CCRIS,1,-1,,Cc1cc2[nH]c(C)nc2c3c1ccc4ccc(O)cc34,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
476-43-7,EPA3,1,-1,,Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
22204-53-1,CCRIS,0,-1,"NAPROXEN,NAPROAMBU,DR9703651,NAPROXPIP,NAPROXENA,NAPROXLYS",COc1ccc2cc(ccc2c1)C(C)C(=O)O,"KUBOYAMA,N AND FUJII,A, MUTAGENICITY OF ANALGESICS, THEIR DERIVATIVES,AND ANTI-INFLAMMATORY DRUGS WITH S9 MIX OF SEVERAL ANIMAL SPECIES, J. NIHONUNIV. SCH. DENT. 34(3):183-195, 1992"
118-08-1,VITIC,0,-1,"HYDRASTIE",COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
161708-24-3,CCRIS,0,-1,,C\C(=C(\Cl)/C(=O)O)\C(=O)O,"FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998"
1570-64-5,VITIC,0,-1,,Cc1cc(Cl)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
570-74-1,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
31272-21-6,EPA1,1,-1,,Cc1nn(C)c(N)c1C(=O)c2ccccc2F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
943-93-1,CCRIS,0,-1,,C1C\C=C\CCC2OC2CC\C=C/1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
700-02-7,EPA1,1,-1,,Nc1c2[nH]cnc2nc[n+]1[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
565-20-8,EPA1,0,-1,"MONOACDAP",CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60223-52-1,EPA3,1,-1,,COc1ccc2c(c1)c3cc(OC)ccc3c4c5ccc(OC)cc5c6cc(OC)ccc6c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
554-00-7,EPA3,1,-1,,Nc1ccc(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
557-61-9,VITIC,0,-1,"DR9509941",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
126-98-7,VITIC,0,-1,,CC(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74-89-5,VITIC,0,-1,"JM-3,METHYLAM",CN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
343-94-2,EPA1,0,-1,"TRYPTAMIN",NCCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1640-39-7,EPA1,0,-1,,CC1=Nc2ccccc2C1(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64894-90-2,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
821-06-7,EPA3,1,-1,,BrC\C=C/CBr,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
64188-66-5,CCRIS,1,-1,,CCCCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
700-86-7,CCRIS,1,-1,,Nc1snc2cc(Cl)ccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
113359-04-9,CCRIS,0,-1,,CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccn4ncccc34)\c5nsc(N)n5,"SAKAMOTO,Y, YAMAMOTO,KS AND MAKINO,T, MUTAGENICITY STUDY OF SCE-2787(HYDROCHLORIDE). REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO 20(SUPPL. 11):S2765-S2770, 1992"
NOCAS_M1,EPA1,1,-1,,CC[C@@H](C)ON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4406-41-1,EPA1,0,-1,,CC(C)C(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
235760-36-8,VITIC,1,-1,,Cc1cc(C)c2nsnc2c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-82-9,VITIC,0,-1,,Nc1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50385-24-5,VITIC,1,-1,,[O-][N+](=O)c1ccccc1\C=C\c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98033-25-1,EPA1,1,-1,,Cc1nc2c(ccc3ccc4ccc(O)cc4c23)n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
46817-91-8,CCRIS,0,-1,"ICI115338,VILOXAHCL",CCOc1ccccc1OCC2CNCCO2,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
119525-97-2,CCRIS,1,-1,,CCC\C=C\C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C34CC23C(=O)OC4O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
61740-00-9,EPA1,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CC[C@@H]5O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35281-25-5,EPA3,1,-1,,C1c2ccccc2Cc3c1c4ccccc4c5ccccc35,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
104527-49-3,CCRIS,1,-1,,OCC12COC(N1C(OC2)c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],"VANELLE,P, DE MEO,MP, MALDONADO,J, NOUGUIER,R, CROZET,MP, LAGET,M ANDDUMENIL,G, GENOTOXICITY IN OXAZOLIDINE DERIVATIVES: INFLUENCE OF THE NITROGROUP, EUR. J. MED. CHEM. 25(3):241-250, 1990"
85068-73-1,EPA1,1,-1,,CCN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
528-74-5,VITIC,0,-1,"DICLMETHO",CN(Cc1cnc2nc(N)nc(N)c2n1)c3c(Cl)cc(cc3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
62625-14-3,VITIC,1,-1,,Nc1cc(cc(Cl)c1O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
641-90-7,EPA1,1,-1,,Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2381-31-9,EPA1,1,-1,,Cc1cccc2cc3c(ccc4ccccc34)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24684-41-1,EPA1,0,-1,,Cc1cc2CCCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3060-89-7,EPA1,0,-1,"METOBROMU",CON(C)C(=O)Nc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125579-40-0,CCRIS,0,-1,,CC(=O)c1cc(NC(=O)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(=O)C)ccc1OCC(O)CNC(C)(C)C,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989"
121-87-9,EPA1,1,-1,,Nc1ccc(cc1Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27093-62-5,EPA1,1,-1,,Cn1c2ccc3ccccc3c2c4c5ccccc5ccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-59-9,EPA1,0,-1,,Clc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
298-00-0,EPA2,1,-1,"PARATHIOM",COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
7125-53-3,CCRIS,0,-1,,C1CCC2CC3(CCC2C1)CO3,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
71461-13-7,CCRIS,1,-1,,Oc1ccc(cc1)C2Oc3ccc4cc3C2C(=O)N5CCCCNCCCNC4CC(=O)NCCC5,"AHMAD,VU AND SULTANA,V, SPERMINE ALKALOIDS FROM SCHWEINFURTHIAPAPILIONACEA, J. NAT. PROD. 53(5):1162-1167, 1990"
932-53-6,EPA1,0,-1,,Cc1nnc(O)nc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134959-57-2,CCRIS,0,-1,,Clc1ccc(COC(=O)c2cccc3cccnc23)c(Cl)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
50-99-7,CCRIS,0,-1,,OCC(O)C(O)C(O)C(O)C=O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
484-17-3,EPA1,1,-1,,Oc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2855-13-2,CCRIS,0,-1,,CC1(C)CC(N)CC(C)(CN)C1,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
111-20-6,EPA1,0,-1,"PIPERASEB,DR9801946",OC(=O)CCCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
137-09-7,VITIC,1,-1,,Nc1ccc(O)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94470-50-5,CCRIS,0,-1,,OC1CCC(O)(CN(N=O)C(C(=O)O)C(=O)O)C(O)C1O,"POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984"
87480-50-0,CCRIS,0,-1,,OC1C(O)c2c(Br)c3ccccc3cc2c4ccccc14,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
91549-70-1,CCRIS,0,-1,,CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
6285-68-3,EPA1,1,-1,,Cc1ccc2[nH]c(N)nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60719-84-8,EPA1,0,-1,"AMRINLACT,AMRINONE",Nc1cc(cnc1O)c2ccncc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
309-00-2,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H](C=C4)[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17096-47-8,EPA1,1,-1,,CN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59230-81-8,EPA1,1,-1,,Cc1c2ccccc2c(CBr)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22349-59-3,EPA1,1,-1,,Cc1ccc(C)c2c1ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105467-77-4,EPA1,1,-1,,C1CCc2c(C1)ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M540,EPA1,0,-1,,CC(=O)[C@@H](N=Nc1ccc(cc1Cl)c2ccc(N=N[C@H](C(=O)C)C(=O)Nc3ccccc3)c(Cl)c2)C(=O)Nc4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18691-97-9,VITIC,0,-1,"MEBENZTHI",CNC(=O)N(C)c1nc2ccccc2s1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1728-32-1,EPA1,1,-1,,COC1=CC=CC=CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25057-89-0,EPA1,0,-1,,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74669-74-2,CCRIS,1,-1,,CC(CN=N#N)c1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
10159-53-2,EPA1,1,-1,"PHOSPHORA",NP(=O)(O)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55610-00-9,EPA1,1,-1,"ARISTOLA2",O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6237-24-7,EPA1,1,-1,"C-257",CN(C)CCCNc1c2ccccc2nc3cc(ccc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115066-03-0,CCRIS,0,-1,,CCc1cccc2c3CCOC(C)(CC)c3[nH]c12,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
529-20-4,VITIC,0,-1,,Cc1ccccc1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
90-33-5,VITIC,0,-1,"HYMECROMO,HYMECRONA",CC1=CC(=O)Oc2cc(O)ccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67-71-0,EPA1,0,-1,"DIMESULFN",CS(=O)(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7090-25-7,EPA3,1,-1,,CN(N=O)C(=O)Oc1cccc2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
51461-16-6,EPA3,1,-1,,Cc1ccc2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c2c1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
28657-80-9,EPA1,1,-1,"CINOXACIN",CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6219-89-2,EPA1,1,-1,,Cc1cc(N)ccc1c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134959-56-1,CCRIS,0,-1,,Clc1ccc(COC(=O)c2cccc3cccnc23)cc1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
25148-26-9,EPA1,1,-1,,Cc1c2ccccc2c(CCl)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27975-19-5,CCRIS,0,-1,"ISOSTEVIO",C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
5385-75-1,CCRIS,1,-1,,c1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
143922-98-9,CCRIS,0,-1,,CC(=O)Nc1cccc(N=[N+]([O-])c2cccc(NC(=O)C)c2C)c1C,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
97136-66-8,CCRIS,1,-1,,Cc1ccc(\C=C\c2ccc(N)cc2)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
619-15-8,CCRIS,1,-1,,Cc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989"
116-29-0,EPA1,0,-1,"TETRADIFO",Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105837-00-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3ccc(cc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
506-77-4,VITIC,0,-1,,ClC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
214-17-5,EPA1,0,-1,,c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70140-82-8,CCRIS,0,-1,,CC(C)COP(=S)(OCC(C)C)SCCl,"VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986"
96918-17-1,CCRIS,1,-1,,[O-][N+](=O)c1oc2c(c1)cc3ccc4cccc5ccc2c3c45,"QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986"
680-31-9,VITIC,0,-1,"HEMPA",CN(C)P(=O)(N(C)C)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88598-60-1,CCRIS,1,-1,,OC1C=Cc2cc3ccc4ccc(c5ccc(c2C1O)c3c45)[N+](=O)[O-],"CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986"
17573-21-6,EPA3,1,-1,,Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
623-15-4,EPA1,0,-1,,CC(=O)\C=C\c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2489-77-2,VITIC,0,-1,,CNC(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
83621-06-1,EPA1,0,-1,,C\C(=C(\OCCOc1ccc(Cl)cc1)/c2ccc(Cl)cc2Cl)\n3ccnc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
160637-30-9,CCRIS,1,-1,,Cc1ccc2c(C)c3ccc4C(O)C(O)C=Cc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
84-61-7,VITIC,0,-1,,O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
82389-37-5,CCRIS,0,-1,,O=C(C1OC1c2ccccc2)c3ccc(cc3)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
61166-05-0,CCRIS,1,-1,,Cn1c2ccccc2c3cc(ccc13)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
1818-71-9,CCRIS,0,-1,,Nc1nc(O)nc2c1ncn2C3OC(CO)C(O)C3O,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
612-60-2,VITIC,1,-1,,Cc1ccc2cccnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104-03-0,EPA1,1,-1,,OC(=O)Cc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134523-00-5,CCRIS,0,-1,,CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(O)CC(O)CC(=O)O,"CIARAVINO,V, KROPKO,ML, ROTHWELL,CE, HOVEY,CA AND THEISS,JC, THEGENOTOXICITY PROFILE OF ATORVASTATIN, A NEW DRUG IN THE TREATMENT OFHYPERCHOLESTEROLEMIA, MUTAT. RES. 343(2-3):95-107, 1995"
135086-96-3,EPA1,1,-1,,CC(=O)Nc1ccc(\C=N\n2nnc3ccnc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M113,EPA1,1,-1,,CC(=O)c1cc(NC(=O)N)ccc1OC[C@H](O)CNC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111858-64-1,CCRIS,1,-1,,OC1COC(C(O)C1O)N(N=O)c2ccc(cc2)C(=O)O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
56362-05-1,CCRIS,0,-1,,CCOP(=O)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-],"ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995"
1199-18-4,EPA1,1,-1,"OXIDOPAMI",NCCc1cc(O)c(O)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122-59-8,VITIC,0,-1,"PHENOXYAC",OC(=O)COc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
591-87-7,VITIC,1,-1,"ALLYLACET",CC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
577-19-5,EPA1,1,-1,,[O-][N+](=O)c1ccccc1Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2212-67-1,EPA1,0,-1,"MOLINATE",CCSC(=O)N1CCCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
21829-25-4,CCRIS,0,-1,,COC(=C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2[N+](=O)[O-])O,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
109875-45-8,CCRIS,1,-1,,Nc1nc(nc2c1ncn2C3CC(O)C(CO)O3)c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
874-86-2,EPA1,0,-1,,ClCc1ccc(cc1)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-08-9,EPA1,1,-1,,ClCCOP(OCCCl)OCCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90-94-8,VITIC,1,-1,,CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
139953-76-7,CCRIS,1,-1,,Oc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
2118-39-0,CCRIS,0,-1,,Nc1cc2c(O)c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O,"JOACHIM,F, BURRELL,A AND ANDERSON,J, MUTAGENICITY OF AZO DYES IN THESALMONELLA/MICROSOME ASSAY USING IN VITRO AND IN VIVO ACTIVATION, MUTAT. RES.156(3):131-138, 1985"
301-12-2,VITIC,1,-1,"OXYDEMEME",CCS(=O)CCSP(=O)(OC)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2540-82-1,CCRIS,0,-1,"FORMOTHIO",COP(=S)(OC)SCC(=O)N(C)C=O,"GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990"
520-36-5,EPA1,0,-1,"APIGENIN",Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1975-52-6,VITIC,1,-1,,Cc1ccc(cc1C(=O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109897-79-2,CCRIS,1,-1,,OC1C=Cc2cc3cc(ccc3cc2C1O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
13306-69-9,EPA1,1,-1,,COP(=S)(OC)Oc1ccc(N)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25590-58-3,CCRIS,0,-1,,C[CH-][N+](=O)[O-],"DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989"
97461-39-7,CCRIS,1,-1,,CC(C)(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
123-11-5,EPA1,0,-1,"ANISALDEP",COc1ccc(C=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
313-80-4,EPA1,1,-1,,c1cc2ccc3ccnc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
961-11-5,EPA2,0,-1,,COP(=O)(OC)O\C(=C/Cl)\c1cc(Cl)c(Cl)cc1Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
612-58-8,EPA1,1,-1,,Cc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3544-23-8,EPA1,1,-1,,COc1cc(ccc1N)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
881-03-8,VITIC,1,-1,,Cc1ccc2ccccc2c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52-51-7,VITIC,0,-1,"BRONOPOL",OCC(Br)(CO)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6281-23-8,EPA1,1,-1,,OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90-00-6,VITIC,0,-1,"DR0005498",CCc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
52559-52-1,CCRIS,1,-1,,CCc1cccc(CC)c1NC(=O)CO,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
90421-79-7,CCRIS,1,-1,,C(Oc1nsc2ccccc12)C3CO3,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
89213-87-6,EPA1,0,-1,,CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
503-30-0,VITIC,1,-1,,C1COC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50283-78-8,EPA3,1,-1,,CCN(CC)CCNc1ccc(COC(=O)c2occc2)c3Sc4ccccc4C(=O)c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
78-88-6,VITIC,1,-1,,ClCC(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87633-43-0,CCRIS,1,-1,,COCC1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
NOCAS_M358,EPA1,0,-1,,C[C@@H](CCN(C)C)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53219-95-7,CCRIS,0,-1,,OC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
6164-98-3,CCRIS,0,-1,"CLPHENAMD",CN(C)\C=N\c1ccc(Cl)cc1C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
143922-95-6,CCRIS,0,-1,,Cc1c(cccc1[N+](=O)[O-])N=O,"SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUNDS, XENOBIOTICA 22(6):633-640, 1992"
6271-79-0,EPA1,1,-1,,Nc1ccc(cc1[N+](=O)[O-])c2ccc(N)c(c2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57576-44-0,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
1455-77-2,VITIC,0,-1,"GUANAZOLE",Nc1n[nH]c(N)n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
581-29-3,EPA1,1,-1,,Nc1ccc2cc3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14698-29-4,EPA1,1,-1,"OXOLINHCL,OXOLINATE",CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135086-90-7,CCRIS,0,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(cc4)c5ccccc5,"GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAIN,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992"
124-18-5,VITIC,0,-1,"DR9503830",CCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6237-22-5,CCRIS,1,-1,"C-264",CN(C)CCCNc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],"FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1987"
NOCAS_M71,EPA1,1,-1,,COc1cc(N[C@H](C)CCCN)c2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74550-97-3,EPA1,1,-1,"BIMOLANE",O=C1CN(CCN2CC(=O)N(CN3CCOCC3)C(=O)C2)CC(=O)N1CN4CCOCC4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87-84-3,CCRIS,0,-1,,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
4067-16-7,VITIC,1,-1,,NCCNCCNCCNCCNCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
502-44-3,VITIC,0,-1,"DR0036971,POLYLACCA",O=C1CCCCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-43-0,VITIC,0,-1,,Oc1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
39834-38-3,CCRIS,1,-1,,Cc1c2C3OC3c4ccccc4c2c(C)c5ccccc15,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
73077-95-9,CCRIS,1,-1,,Oc1cc2OCOc2cc1N=O,"KIKUGAWA,K, HIRAMOTO,K, OJIMA,N, NI-IYAMA,H AND KATO,T, MUTAGENICITYAND DNA STRAND BREAKING ACTIVITY OF NITROSOSESAMOL DERIVED FROM SESAMOL,YUKAGAKU 44(12):1041-1049, 1995"
103-85-5,VITIC,0,-1,"PHENYLTHU",NC(=S)Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1477-55-0,EPA1,0,-1,,NCc1cccc(CN)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
539-48-0,VITIC,0,-1,,NCc1ccc(CN)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122-40-7,CCRIS,0,-1,,CCCCC\C(=C\c1ccccc1)\C=O,"FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987"
80556-89-4,EPA1,1,-1,,OCCN(CC(=O)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129286-37-9,CCRIS,1,-1,,Fc1cccc2c3c(ccc12)c4cccc5cccc3c45,"WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992"
113-92-8,VITIC,0,-1,"CLPHENAMN,CHLOROPMA",CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
65089-17-0,EPA1,0,-1,,Cc1cccc(C)c1Nc2cc(Cl)nc(SCC(=O)NCCO)n2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1126-61-0,CCRIS,1,-1,"HOCHAVICO",Oc1ccc(CC=C)cc1O,"LEE-CHEN,SF, CHEN,CL, HO,LY, HSU,PC, CHANG,JT, SUN,CM, CHI,CW ANDLIU,TY, ROLE OF OXIDATIVE DNA DAMAGE IN HYDROXYCHAVICOL-INDUCED GENOTOXICITY,MUTAGENESIS 11(5):519-523, 1996"
105-48-6,EPA1,0,-1,,CC(C)OC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2818-69-1,VITIC,1,-1,,Cc1nc2cc(Cl)ccc2[nH]1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-95-2,VITIC,0,-1,"PHENOL,PHENOLANA",Oc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M489,EPA1,0,-1,,CC[C@@H]([C@@H](C)O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3296-90-0,VITIC,1,-1,,OCC(CO)(CBr)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6285-57-0,VITIC,1,-1,,Nc1nc2ccc(cc2s1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
19387-91-8,CCRIS,1,-1,"TINIDAZOL",CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],"ESPINOSA-AGUIRRE,JJ, DE LA TORRE,RA, LARES-ASSEFF,I, RUBIO,J,DORADO,V, WONG,M AND HERNANDEZ,JM, BACTERIAL MUTAGENS IN THE URINE OF PATIENTSUNDER TINIDAZOLE TREATMENT, MUTAT. RES. 359(2):133-140, 1996"
58152-03-7,CCRIS,0,-1,,CNC1C(O)C(CCC1(C)O)OC2C(O)C(OC3CC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN,"OYAIDE,K, SONO,A, KOBAYASHI,Y AND YAMAMOTO,H, MUTATION FREQUENCY TESTFOR ISEPAMICIN (HAPA-B), JPN. J. ANTIBIOT. 39(12):3349-3352, 1986"
36712-34-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
5857-92-1,EPA1,1,-1,,Cc1ccc(cc1N)N=[N+]([O-])c2ccc(C)c(N)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
874-89-5,CCRIS,0,-1,,OCc1ccc(cc1)C#N,"BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984"
104-90-5,EPA3,0,-1,,CCc1ccc(C)nc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
60877-99-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
159092-70-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)cc(c3ccccc23)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
477-84-9,CCRIS,0,-1,"DAMNACANT",COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
102-96-5,EPA1,1,-1,,[O-][N+](=O)\C=C\c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2244-16-8,EPA1,0,-1,,CC(=C)[C@@H]1CC=C(C)C(=O)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
522-40-7,CCRIS,0,-1,"FOSFESTRO,FOSFESTET",CC\C(=C(\CC)/c1ccc(OP(=O)(O)O)cc1)\c2ccc(OP(=O)(O)O)cc2,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
568-75-2,EPA1,1,-1,,Cc1c2ccccc2c(CO)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
163275-57-8,CCRIS,0,-1,,Fc1cnc2c(ccc3ccccc23)c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
1874-12-0,CCRIS,1,-1,,CCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
114480-41-0,EPA1,1,-1,,CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96-23-1,VITIC,1,-1,,OC(CCl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100490-36-6,CCRIS,1,-1,"A-60969,PROTOSUFL,TOSYFTOSY",NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F,"MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993"
5002-47-1,EPA1,0,-1,"FLUPHEDEC",CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
141-75-3,VITIC,1,-1,,CCCC(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1456-55-9,CCRIS,0,-1,,COc1c(Cl)cc2c(N(C)C3N4C(=O)C5(C)SSC4(C(O)C23O)C(=O)N5C)c1OC,"FERGUSON,LR, BERRIMAN,J, PEARSON,A, MUNDAY,R, FOWKE,EA AND TOWERS,NR,IN VITRO AND IN VIVO MUTAGENICITY STUDIES ON SPORIDESMIN, THE TOXIN ASSOCIATEDWITH FACIAL ECZEMA IN RUMINANTS, MUTAT. RES. 268(2):199-210, 1992"
1928-43-4,CCRIS,0,-1,,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,"CHARLES,JM CUNNY,HC WILSON,RD BUS,JS LAWLOR,TE CIFONE,MA FELLOWS,M ANDGOLAPUDI,B, AMES ASSAYS AND UNSCHEDULED DNA SYNTHESIS ASSAYS ON2,4-DICHLOROPHENOXYACETIC ACID AND ITS DERIVATIVES, MUTAT. RES. 444(1):207-216,1999"
2349-67-9,CCRIS,0,-1,,Nc1nnc(S)s1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
70634-28-5,CCRIS,0,-1,,CC(C)(C)c1cc(ccc1[N+](=O)[O-])c2ccccc2,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
83-07-8,EPA3,0,-1,"AMINOANTI,AMINOPHEB",CN1N(C(=O)C(=C1C)N)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
302-17-0,VITIC,1,-1,"CHLORALHY",OC(O)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73-31-4,EPA1,0,-1,"MELATONIN",COc1ccc2[nH]cc(CCNC(=O)C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60599-38-4,EPA1,1,-1,,CC(=O)CN(CC(=O)C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126371-00-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
91991-19-4,CCRIS,1,-1,,ClCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
60-56-0,EPA2,0,-1,"THIAMAZOL",Cn1ccnc1S,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
120302-30-9,EPA1,1,-1,,OCCc1c[nH]c2cc(ccc12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-65-6,VITIC,0,-1,,OCC#CCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
501-52-0,EPA1,0,-1,"HYDROCINN",OC(=O)CCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86674-51-3,EPA1,1,-1,,O=Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90866-04-9,CCRIS,0,-1,,Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1,"PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADORI COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987"
10595-95-6,EPA1,1,-1,,CCN(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
141-04-8,EPA1,0,-1,,CC(C)COC(=O)CCCCC(=O)OCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
65-86-1,EPA3,0,-1,"CAOROTATE,CHOLINEOR,DEANOOROT,FERROUSOR,LIOROTATE,LYSINOROT,MGOROTATE,ORAZAMIDE,OROTATE,OROTATEME,K-OROTATE,ZNOROTATE",OC(=O)c1cc(O)nc(O)n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M70,EPA1,1,-1,,C(CCOC[C@H]1CO1)COC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
148193-34-4,CCRIS,1,-1,,COc1nsc2ccc(OCC3CO3)cc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
16301-26-1,CCRIS,0,-1,,CCN=[N+]([O-])CC,"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
91991-21-8,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccc(Cl)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
98-15-7,VITIC,0,-1,,FC(F)(F)c1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
155379-81-0,CCRIS,0,-1,,CC(C)c1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
121-90-4,VITIC,1,-1,,[O-][N+](=O)c1cccc(c1)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
607-91-0,VITIC,0,-1,"MYRISTICI",COc1cc(CC=C)cc2OCOc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57491-68-6,EPA1,1,-1,,Nc1ccccc1SCSc2ccccc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16219-98-0,EPA2,1,-1,,CN(N=O)c1ccccn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
6344-66-7,EPA1,1,-1,"AMINFLUO2",Nc1ccc2Cc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
136587-13-8,EPA1,1,-1,,NCCCNCCCCN(CCCN)N(O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4003-94-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccccc2)cc1,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
513-37-1,VITIC,1,-1,,CC(=CCl)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78914-74-6,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccccc2COC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
462-95-3,EPA1,0,-1,,CCOCOCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M366,EPA1,0,1,,C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]7O)N2C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59865-13-3,VITIC,0,-1,"CICLOSPOR,DR9602620",CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
101-02-0,VITIC,0,-1,,O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-28-4,EPA1,0,-1,,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92-55-7,CCRIS,1,-1,,CC(=O)OC(OC(=O)C)c1oc(cc1)[N+](=O)[O-],"NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987"
2160-93-2,EPA1,0,-1,,CC(C)(C)N(CCO)CCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
199536-64-6,CCRIS,1,-1,,OC1OC(=O)C(=C1CBr)Br,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
220168-41-2,CCRIS,1,-1,,COc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
85-60-9,EPA1,0,-1,,CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120693-41-6,CCRIS,1,-1,,CCc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13,"GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989"
125-33-7,VITIC,1,-1,"PRIMIDONE",CCC1(C(=O)NCNC1=O)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
138835-34-4,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4[n+]([O-])c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89786-04-9,CCRIS,0,-1,,CC1(Cn2ccnn2)C(N3C(CC3=O)S1(=O)=O)C(=O)O,"OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994"
13603-07-1,EPA3,1,-1,,C[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1947-37-1,CCRIS,0,-1,,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
637-92-3,VITIC,0,-1,,CCOC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33372-39-3,CCRIS,1,-1,,OCCN(CCO)c1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
103-80-0,EPA1,1,-1,,ClC(=O)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101901-08-0,CCRIS,0,-1,,CCC1(CC(=O)O)OCCc2c1[nH]c3c(cccc23)C(C)O,"IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990"
70-11-1,EPA1,0,-1,,BrCC(=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54755-21-4,CCRIS,1,-1,,Cc1ccc2cccc(c2c1)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
611-22-3,EPA1,1,-1,,Cc1ccccc1NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1135-24-6,CCRIS,0,-1,"FERULATMG",COc1cc(\C=C\C(=O)O)ccc1O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
21416-67-1,CCRIS,0,-1,"ICRF-186",CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,"ALBANESE,R AND WATKINS,PA, THE MUTAGENIC ACTIVITY OF RAZOXANE (ICRF159): AN ANTICANCER AGENT, BR. J. CANCER 52(5):725-731, 1985"
77996-03-3,CCRIS,1,-1,,CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C5(C)CO5,"PAULINI,H AND SCHIMMER,O, MUTAGENICITY TESTING OF RUTACRIDONE EPOXIDEAND RUTACRIDONE, ALKALOIDS IN RUTAGRAVEOLENS L., USING THE SALMONELLA/MICROSOMEASSAY, MUTAGENESIS 4(1):45-50, 1989"
112575-91-4,EPA1,1,-1,,O=C1C=C2c3cc4ccccc4cc3c5cccc(C1=O)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-63-6,CCRIS,0,1,,CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
75-83-2,VITIC,0,-1,,CCC(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
213-46-7,EPA1,1,-1,"PICENE",c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-76-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1cc(c3cccc(c23)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
NOCAS_M21,EPA1,1,-1,,C[C@@H](O)CN(C[C@H](O)CO)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7779-77-3,VITIC,0,-1,,CC(C)COC(=O)c1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
357204-49-0,CCRIS,1,-1,,COc1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
509-93-3,CCRIS,0,-1,,CC1CCC2C(OC(=O)C2=C)C3(C)C1C=CC3=O,"ALARD,F, STIEVENART,C, VANPARYS,P, THILEMANS,L AND GREERTS,S, TOXICITYAND MUTAGENICITY OF THE MOLLUSCICIDAL PLANT AMBROSIA MARITIMA L., DRUG CHEM.TOXICOL. 14(4):353-373, 1991"
70021-98-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4cc5ccc1c2c35,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
139347-89-0,CCRIS,1,-1,,Cc1c(C)c2c3C4OC4C(O)C(O)c3ccc2c5ccccc15,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
120812-48-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4c(ccc5ccc1c2c45)[N+](=O)[O-],"FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989"
23434-96-0,CCRIS,0,-1,"FENCLONME",COC(=O)C(N)Cc1ccc(Cl)cc1,"STRAUKAS,J AND CHAUSTOVA,L, EVALUATION OF GENOTOXITY AND MUTAGENICITYOF DL-P-CHLOROPHENYLALANINE, ITS METHYL ESTER AND SOME N-ACYL DERIVATIVES, ACTABIOL. HUNG. 52(1):171-178, 2001"
NOCAS_M290,EPA1,1,-1,,N1[C@@H]2[C@H]1c3c(c4ccccc24)c5ccccc5c6ccccc36,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61434-48-8,CCRIS,0,-1,,COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CO,"KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992"
114460-39-8,EPA1,1,-1,,Cc1nc2ccc3ccc4ccc(O)cc4c3c2n1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42924-53-8,EPA1,0,-1,"BRL-18725",COc1ccc2cc(CCC(=O)C)ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16156-53-9,CCRIS,1,-1,,CC(C)COS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
528-45-0,EPA1,1,-1,,OC(=O)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89784-39-4,EPA1,1,-1,,CC(=O)N[C@@H](CS\C(=C(/Cl)\C(=C(Cl)Cl)Cl)\Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2381-21-7,VITIC,1,-1,,Cc1ccc2ccc3cccc4ccc1c2c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4164-28-7,EPA1,1,-1,,CN(C)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-14-4,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
88847-41-0,CCRIS,1,-1,,OC1C2OC2c3c(ccc4c3ccc5ccc(O)cc45)C1O,"GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CANCER RES. 46(9):4556-4565, 1986"
153117-10-3,CCRIS,1,-1,,CCCCN(CC(CO)OCc1ccccc1)N=O,"YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993"
146795-29-1,CCRIS,1,-1,,Cc1ccc(NC(=O)c2csc(c2)[N+](=O)[O-])cc1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
64920-31-6,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c2ccc4ccccc34)[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2892-51-5,EPA1,0,-1,"SQUARATE",OC1=C(O)C(=O)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107534-94-1,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCCc5ccc(cc5)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20846-00-8,EPA1,1,-1,,CC(=[N+]([O-])[O-])C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60883-97-8,CCRIS,1,-1,,Cc1ccc(cc1)S(=O)(=O)N2C3C2c4ccccc4c5ccccc35,"STARK,AA, ZEIGER,E, SHTELZER,S, SHERADSKY,T, LIFSHITZ,Y AND BLUM,J,STRUCTURE-ACTIVITY RELATIONSHIPS IN THE MUTAGENICITY OF N-SUBSTITUTEDDERIVATIVES OF PHENANTHRENE-9,10-IMINE, MUTAGENESIS 1(1):35-39, 1986"
4637-56-3,EPA3,1,-1,"HOAMINQUI",ONc1cc[n+]([O-])c2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
138580-46-8,CCRIS,1,-1,,CC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,"MIN,S, HELISSEY,P, CALLAIS,F, GIORGI-RENAULT,S AND FESTY,B, STRUCTURE-MUTAGENICITY RELATIONSHIPS IN A SERIES OF INDOLO[3,2-C]QUINOLINE-1,4-DIONES THATHAVE SHOWN CYTOTOXIC PROPERTIES ON LEUKEMIA CELLS, MUTAT. RES. 280(4):225-231,1992"
159092-72-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc(c3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
510-15-6,VITIC,0,-1,"CHLOROBEN",CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109380-31-6,CCRIS,1,-1,,CCOC(=O)C(C#N)c1snc2c(cccc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
66789-80-8,CCRIS,0,-1,,OC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984"
4251-89-2,EPA1,1,-1,"ICR-292",CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1194-65-6,EPA1,0,-1,,Clc1cccc(Cl)c1C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57835-92-4,CCRIS,1,-1,,[O-][N+](=O)c1cc2cccc3ccc4cccc1c4c23,"WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES, MUTAT. RES.394(1-3):103-112, 1997"
65445-60-5,EPA3,1,-1,,Cl[C@H]1CCCN(C1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
30489-67-9,CCRIS,1,-1,,Cn1c(N)nc2cc3ccccc3cc12,"VIKSE,R, HATCH,FT, WINTER,NW, KNIZE,MG, GRIVA,S AND FELTON,JS,STRUCTURE-MUTAGENICITY RELATIONSHIPS OF FOUR AMINO-IMIDAZONAPHTHYRIDINES ANDIMIDAZOQUINOLINES, ENVIRON. MOL. MUTAGEN. 26(1):79-85, 1995"
192705-54-7,CCRIS,1,-1,,CC(=O)Nc1ccc2c3cc(O)ccc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
13195-64-7,CCRIS,0,-1,,CC(C)OC(=O)CC(=O)OC(C)C,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
1193-24-4,EPA3,0,-1,,Oc1cc(O)ncn1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
84434-45-7,EPA1,1,-1,,Cc1ccccc1N=Nc2ccc(N)c(C)c2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35203-91-9,EPA1,0,-1,,NS(=O)(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
349-95-1,EPA1,0,-1,,OCc1ccc(cc1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
634-90-2,VITIC,0,-1,,Clc1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6112-76-1,EPA1,1,-1,"MERCAPURI,MERCAPTNA",Sc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139627-44-4,CCRIS,1,-1,,Cc1cccc2c1cc(C)c3c4C5OC5C(O)C(O)c4ccc23,"MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):248-254,1992"
645-00-1,VITIC,0,-1,,[O-][N+](=O)c1cccc(I)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120-61-6,VITIC,0,-1,,COC(=O)c1ccc(cc1)C(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
20970-16-5,CCRIS,1,-1,,NNc1nncc2ncccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
860-22-0,EPA2,0,-1,"INDIGO-CA,METHEINDI",Oc1c([nH]c2ccc(cc12)S(=O)(=O)O)C3=Nc4ccc(cc4C3=O)S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
56413-75-3,CCRIS,1,-1,,NNc1ccccc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
87-60-5,VITIC,0,-1,,Cc1c(N)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-87-9,VITIC,0,-1,,CCCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
160543-02-2,CCRIS,1,-1,,Cc1c2ccc3ccccc3c2nc4ccc(CO)cc14,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
1195-92-2,CCRIS,0,-1,"LIMONENOX",CC(=C)C1CCC2(C)OC2C1,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
51-12-7,EPA3,1,-1,"NIALAMIDE",O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
134874-62-7,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c3ccccc3c4cccc5ccc1c2c45)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
120-58-1,EPA2,0,-1,"ISOSAFROL",C\C=C\c1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
80984-67-4,CCRIS,1,-1,,N1C2C1c3cc4c(cc3c5ccccc25)C6NC6c7ccccc47,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
80-56-8,EPA1,0,-1,,CC1=CC[C@H]2C[C@@H]1C2(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119143-41-8,CCRIS,0,-1,,OC1C=Cc2ccc3ncccc3c2C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
18708-70-8,VITIC,0,-1,,[O-][N+](=O)c1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16069-36-6,CCRIS,0,-1,"DICY18CR6",C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
136911-37-0,CCRIS,1,-1,,CN1CCN=N1,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
5332-73-0,EPA1,0,-1,,COCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-62-4,EPA1,0,-1,,Clc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105777-13-7,CCRIS,1,-1,,OC1C=CC2=C(C1O)c3cccc4cccc2c34,"BABSON,JR, RUSSO-RODRIGUEZ,SE, WATTLEY,RV, BERGSTEIN,PL, RASTETTER,WH,LIBER,HL, ANDON,BM, THILLY,WG AND WOGAN,GN, MICROSOMAL ACTIVATION OFFLUORANTHENE TO MUTAGENIC METABOLITES, TOXICOL. APPL. PHARMACOL. 85(3):355-366,1986"
67019-21-0,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
5989-27-5,EPA1,0,-1,,CC(=C)[C@H]1CCC(=CC1)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-81-6,EPA1,0,-1,"BENZIL",O=C(C(=O)c1ccccc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13177-27-0,EPA1,1,-1,,Nc1cccc2c3cccc4cccc(c12)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139259-96-4,CCRIS,1,-1,,CC(=O)ON(OCc1ccc(Cl)cc1)C(=O)c2ccccc2,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
120-23-0,EPA1,0,-1,,OC(=O)COc1ccc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2177-18-6,EPA1,0,-1,,C=COC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119-64-2,VITIC,0,-1,"TETRALIN",C1CCc2ccccc2C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7235-40-7,VITIC,1,-1,"CAROTENEB",C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24602-86-6,VITIC,0,-1,"TRIDEMORP",CCCCCCCCCCCCCN1CC(C)OC(C)C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
580-19-8,EPA1,1,-1,,Nc1ccc2cccnc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
772-43-0,CCRIS,1,-1,,N\C(=N/O)\c1oc(cc1)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
191-24-2,EPA1,1,-1,,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
126831-76-3,CCRIS,1,-1,,BrCc1ccc2c3cccc4cccc(c2c1)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
106-94-5,CCRIS,0,-1,,CCCBr,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
61-57-4,CCRIS,1,-1,"NIRIDAZOL",[O-][N+](=O)c1cnc(s1)N2CCNC2=O,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
633-96-5,EPA1,0,-1,"ACIDORANG",Oc1ccc2ccccc2c1N=Nc3ccc(cc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M587,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
141-43-5,VITIC,0,-1,"ETHANOLAM",NCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
143-27-1,VITIC,0,-1,"HETAFLUR,HEXADECYL",CCCCCCCCCCCCCCCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16169-17-8,EPA1,1,-1,,ONc1ccccc1c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125239-65-8,EPA1,1,-1,,COc1cc2nc3cc(N)ccc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16757-82-7,EPA1,1,-1,,Cc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50474-48-1,CCRIS,1,-1,,ONc1ncnc2c1ncn2Cc3ccccc3,"GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993"
141890-75-7,CCRIS,1,-1,,Nc1nc2c(ccc3ncccc23)s1,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
220168-56-9,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
125276-71-3,CCRIS,0,-1,,OC1C2OC2c3c(ccc4nc5c(ccc6ccccc56)cc34)C1O,"WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24, PT.1):6981-4,1989"
476-57-3,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-75-3,VITIC,0,-1,,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3351-31-3,EPA1,1,-1,,Cc1ccc2ccc3c4ccccc4ccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113163-22-7,CCRIS,1,-1,,OC1C2OC2c3c(ccc4cccnc34)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
126572-78-9,EPA1,1,-1,,OC\C(=C(\Cl)/C(=O)O)\C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-18-3,VITIC,1,-1,"TRETAMINE",C1CN1c2nc(nc(n2)N3CC3)N4CC4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146795-48-4,CCRIS,1,-1,,CN(C(=O)c1csc(c1)[N+](=O)[O-])c2ccccc2,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
111-14-8,VITIC,0,-1,"HEPTANOAT,JM-300",CCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3468-63-1,EPA3,1,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
102421-85-2,CCRIS,0,-1,,OC1=C(O)C23CCCCC2(O3)c4cc5ccc6ccccc6c5nc14,"WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24, PT.1):6981-4,1989"
90-46-0,EPA1,1,-1,"XANTHYDRO",OC1c2ccccc2Oc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25953-06-4,VITIC,0,-1,,CCN(CC)c1ccc(N=O)c(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64099-25-8,CCRIS,1,-1,,COc1nsc2c(cccc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
115688-97-6,CCRIS,1,-1,"PD-128483",CN1CCC=C2C1CCc3sc(N)nc23,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
NOCAS_M487,EPA1,0,-1,,CC(C)(N)[C@@H]1CC[C@](C)(N)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132742-03-1,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3cc4CCC=Cc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
29964-84-9,VITIC,0,-1,,CC(C)CCCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129-03-3,EPA1,0,-1,"CYPROHEPT,CYPROHCYC,CYPROHHCL,CYPROHPYP,CYRROHACE",CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99-57-0,EPA2,1,-1,,Nc1cc(ccc1O)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
106626-55-5,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-12-7,VITIC,0,-1,"FORMAMIDE",NC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3025-42-1,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)[N+](=O)[O-],"ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994"
52-52-8,VITIC,0,-1,"CYCLOLEUC",NC1(CCCC1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
207-08-9,VITIC,1,-1,,c1ccc2cc3c(cc2c1)c4cccc5cccc3c45,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5737-13-3,EPA1,1,-1,,O=C1c2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19727-83-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2CCNc2c1,"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
135086-94-1,EPA1,1,-1,,COc1ccc(\C=N\n2nnc3c4ccccc4nc3c2O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-99-9,VITIC,0,-1,"TETRAHYFU",C1CCOC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
72755-25-0,CCRIS,0,-1,,CC1C(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC(=O)C1=C)C23,"RUBIOLO,P, PIETERS,L, CALOMME,M, BICCHI,C, VLIETINCK,A AND VANDENBERGHE,D, MUTAGENICITY OF PYRROLIZIDINE ALKALOIDS IN THE SALMONELLATYPHIMURIUM/MAMMALIAN MICROSOME SYSTEM, MUTAT. RES. 281(2):143-147,1992"
104226-21-3,CCRIS,0,-1,,Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
99-73-0,EPA1,0,-1,"BRPHENBRP",BrCC(=O)c1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99523-61-2,CCRIS,0,-1,,CCCC(=O)Nc1snc2ccc(C)cc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
33956-49-9,CCRIS,0,-1,,C\C=C\C=C\CCCCCCCO,"ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. CONTAMIN. TOXICOL.73(6):963-970, 2004"
111712-48-2,CCRIS,0,-1,,CC(C)(Br)C(Br)COP(=O)(OCC(Br)C(C)(C)Br)OCC(Br)C(C)(C)Br,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
62966-21-6,CCRIS,0,-1,,CC(=O)CC(=O)\C=C\C(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
19900-72-2,CCRIS,0,-1,,CCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N,"KUGLER-STEIGMEIER,ME, FRIEDERICH,U, GRAF,U, LUTZ,WK, MAIER,P ANDSCHLATTER,CH, GENOTOXICITY OF ANILINE DERIVATIVES IN VARIOUS SHORT-TERM TESTS,MUTAT. RES. 211(2):279-289, 1989"
NOCAS_M267,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-50-1,VITIC,0,-1,"DICLBENZO",Clc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
94-62-2,CCRIS,0,-1,"PIPERINE",O=C(\C=C\C=C\c1ccc2OCOc2c1)N3CCCCC3,"KAREKAR,VR, MUJUMDAR,AM, JOSHI,SS, DHULEY,J, SHINDE,SL ANDGHASKADBI,S, ASSESSMENT OF GENOTOXIC EFFECT OF PIPERINE USING SALMONELLATYPHIMURIUM AND SOMATIC AND GERM CELLS OF SWISS ALBINO MICE, ARZNEIM.-FORSCH.46(1):972-975, 1996"
67019-19-6,CCRIS,1,-1,,ClCC(=O)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
107-99-3,EPA1,1,-1,,CN(C)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-77-3,VITIC,0,-1,,N#CCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99585-29-2,CCRIS,1,-1,,Oc1cccc2Cc3cc(ccc3c12)[N+](=O)[O-],"CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4):147-156,1996"
3671-71-4,EPA1,1,-1,,ON(C(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-46-6,VITIC,0,-1,"DIETGLYCO",OCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64-77-7,VITIC,0,-1,"TOLBUTAMI,TOLBUTPHE,TOLBUTANA",CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
462-06-6,VITIC,1,-1,,Fc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2371-42-8,CCRIS,0,-1,"MEISOBNOR",CC1(C)C2CCC1(C)C(C)(O)C2,"DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):1615-1618,1993"
115781-40-3,CCRIS,0,-1,,Cc1cnc2ccc3c(nc(NS(=O)(=O)O)n3C)c2n1,"TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9(6):1043-1048, 1988"
4074-88-8,VITIC,0,-1,,C=CC(=O)OCCOCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122-97-4,EPA1,0,-1,"PHEPROOL3",OCCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70249-46-6,EPA1,0,-1,,OCc1ccc2c3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
610-88-8,CCRIS,0,-1,"TENUAZONA,TENUAZONN",CCC(C)C1NC(=O)C(=C1O)C(=O)C,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
16757-80-5,EPA1,1,-1,,Cc1cc2cccc3ccc4cc5ccccc5c1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
759-94-4,VITIC,0,-1,,CCCN(CCC)C(=O)SCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
684-93-5,EPA1,1,-1,"MENOSOURE",CN(N=O)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M142,EPA1,1,-1,,C=CC(=O)N(C[C@H]1CO1)C[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M285,EPA1,1,-1,,C[C@@H]1CNC[C@@H](C)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-47-0,VITIC,0,-1,,N#Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106636-50-4,CCRIS,1,-1,,Cc1ccc(cc1)c2nc3SCCn3c2[N+](=O)[O-],"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
159092-78-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(cc3c(cccc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
123-30-8,VITIC,0,-1,"AMINOPHEL",Nc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104-83-6,EPA1,0,-1,,ClCc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
79455-30-4,CCRIS,0,-1,"NICARAVEN",CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2,"INOUE,M, HORIUCHI,K, FUKUDA,T, FUKUDA,A AND MARUTANI,K, MUTAGENICITYSTUDY ON AVS, YAKURI TO CHIRYO 23(SUPPL. 1):207-212, 1995"
1070-11-7,EPA1,0,-1,,CC[C@H](CO)NCCN[C@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7467-29-0,EPA1,1,-1,,Cc1ccccc1N=Nc2cc(C)c(N)cc2N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122-19-0,VITIC,0,-1,"BENDMAMCL",CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
36508-80-2,CCRIS,0,-1,,CN1C(CCC1=O)c2ccc[n+]([O-])c2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
2997-92-4,EPA1,1,-1,,CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-66-2,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)C(=O)c2ccccc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
2608-48-2,VITIC,1,-1,,[O-][N+](=O)c1ccc(\C=C\C=C\C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
880-93-3,CCRIS,1,-1,,Cc1ccc(c2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
93-15-2,VITIC,0,-1,"MEEUGENOL",COc1ccc(CC=C)cc1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23045-35-4,CCRIS,1,-1,,Nc1c2ccccc2nc3ccc(cc13)[N+](=O)[O-],"TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-1125,1997"
86-73-7,VITIC,0,-1,"FLUORENE",C1c2ccccc2c3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
151455-09-3,CCRIS,0,-1,,COc1cc(OC)c2cc(c3c(cc4OCOc4c3c2c1)C(=O)O)[N+](=O)[O-],"PISTELLI,L, NIERI,E, BILIA,AR, MARSILI,A AND SCARPATO,R, CHEMICALCONSTITUENTS OF ARISTOLOCHIA RIGIDA AND MUTAGENIC ACTIVITY OF ARISTOLOCHIC ACIDIV, J. NAT. PROD. 56(9):1605-1608, 1993"
2782-57-2,EPA1,0,-1,,Oc1nc(Cl)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22338-69-8,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4O)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
28564-83-2,CCRIS,1,-1,,CC1=C(O)C(=O)C(O)CO1,"HIRAMOTO,K, NASUHARA,A, MICHIKOSHI,K, KATO,T AND KIKUGAWA,K, DNASTRAND-BREAKING ACTIVITY AND MUTAGENICITY OF2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE (DDMP), A MAILLARD REACTIONPRODUCT OF GLUCOSE AND GLYCINE, MUTAT. RES. 395(1):47-56, 1997"
95-78-3,VITIC,1,-1,,Cc1ccc(C)c(N)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13558-31-1,CCRIS,0,-1,,Nc1ccc2c(c3ccccc3C(=O)O)c4ccc(N)cc4[o+]c2c1,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
38914-96-4,EPA1,1,-1,,ClCCNCCCNc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-57-1,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccccc2,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
74407-28-6,CCRIS,0,-1,"SA-672",CSCC(NC(=O)C(C)(C)SC)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
68688-87-9,EPA3,1,-1,,Cc1ccc2cc3c4C=C[C@@H](O)[C@H](O)c4ccc3c5CCc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
77121-90-5,CCRIS,1,-1,,COC1C(N)CC(OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)OC1C,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
33069-62-4,EPA1,0,-1,,CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35212-22-7,EPA1,0,-1,"IPRIFLAVO",CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16156-54-0,CCRIS,1,-1,,CCC(C)OS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
594-42-3,VITIC,1,-1,,ClSC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
581-47-5,EPA1,1,-1,,c1ccc(nc1)c2ccncc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-36-0,VITIC,0,-1,"BENZOYLPE",O=C(OOC(=O)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99-61-6,EPA1,1,-1,"NITROBZAL",[O-][N+](=O)c1cccc(C=O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-51-1,VITIC,0,-1,,Cc1ccc(cc1)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M237,EPA1,1,-1,,C[C@@H]1CCCCN1CCCNCC(=O)Nc2c(C(=O)c3ccccc3F)c(C)nn2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64-86-8,EPA3,0,-1,,COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
70403-81-5,EPA1,1,-1,,COc1ccc2c(c1)C(=O)c3nccc4cc(OC)c(OC)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
52517-34-7,CCRIS,1,-1,,CN1CC(CBr)CC2C1Cc3c[nH]c4cccc2c34,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
81316-80-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3cc4ccccc4cc3c5cccc1c25,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
145531-24-4,CCRIS,1,-1,,COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccc(cc24)N=N#N,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
NOCAS_M273,EPA1,1,-1,,C[C@@H](O)c1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
839-90-7,VITIC,0,-1,,OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78-95-5,EPA1,0,-1,,CC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-20-2,VITIC,0,-1,"TRICLOCAR",Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99-08-1,VITIC,0,-1,,Cc1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50-48-6,CCRIS,0,-1,"AMITRIPTY,AMITRYHCL",CN(C)CCC=C1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
105836-99-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3c(cccc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
199536-62-4,CCRIS,1,-1,,BrCC1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
98046-73-2,EPA1,1,-1,,ONc1cnc2c(c1)nc3ccccn23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38514-71-5,EPA2,1,-1,,Nc1nc(cs1)c2oc(cc2)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
16529-56-9,CCRIS,0,-1,,CC(C=C)C#N,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
72-48-0,EPA1,1,-1,"ALIZARIN",Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111574-85-7,EPA1,1,-1,,N[C@@H](CCC(=O)N[C@@H](CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17423-48-2,CCRIS,0,-1,,Nc1cccc2ccc3ccccc3c12,"LATER,DW, PELROY,RA, STEWART,DL, MCFALL,T, BOOTH,GM, LEE,ML,TEDJAMULIA,M AND CASTLE,RN, MICROBIAL MUTAGENICITY OF ISOMERIC TWO-, THREE-, ANDFOUR-RING AMINO POLYCYCLIC AROMATIC HYDROCARBONS, ENVIRON. MUTAGEN.6(4):497-515, 1984"
523-44-4,EPA3,0,-1,,Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccccc13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
303-34-4,VITIC,1,-1,,CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](OC(=O)\C(=C/C)\C)[C@@H]12)C(C)(C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
92072-09-8,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3cccc4ccc(c(c5cccc1c25)c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118174-26-8,CCRIS,1,-1,,CC(C)(C)OC(=O)N\N=C\C1=CN(O)c2ccccc2N1O,"NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989"
119-47-1,EPA1,0,-1,"DR9601912",Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95933-72-5,CCRIS,1,-1,"AMIDOX",N\C(=N/O)\c1ccc(O)c(O)c1,"MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997"
81-77-6,VITIC,0,-1,,Oc1c2ccccc2c(O)c3c1ccc4nc5c6C(=O)c7ccccc7C(=O)c6ccc5nc34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6375-16-2,EPA1,1,-1,,CC(=O)Nc1ccc(C)c(N)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130536-46-8,CCRIS,0,-1,,C1Cc2cccnc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
70140-81-7,CCRIS,0,-1,,CCOP(=S)(OCC(C)C)SCCl,"VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986"
1071-83-6,VITIC,0,-1,"GLYPHOSAT",OC(=O)CNCP(=O)(O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1126-76-7,CCRIS,1,-1,,C(Cc1ccccc1)C2CO2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
99-94-5,VITIC,0,-1,"TOLUATEPA",Cc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50935-04-1,CCRIS,1,-1,,CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C,"VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH"
108963-23-1,CCRIS,0,-1,,ClCCC(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
64432-06-0,CCRIS,0,-1,,CC1OC(OC2C(O)C(O)C(CO)OC2OC34CCC5C6(C)CCCC(C)(C6CCC5(CC3=C)C4)C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
68162-38-9,CCRIS,0,-1,,COC(=O)\C(=C\c1oc(Br)cc1)\[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
3420-97-1,EPA1,1,-1,"NOPHENETP",CCOc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128879-32-3,CCRIS,0,-1,,CN(C)CCN1C=CN(C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-(2'-N,N-DIMETHYLAMMONIUMETHYL)-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUMDICHLORIDE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-385:TOXICOLOGYSER-241, JULY1989"
NOCAS_M300,EPA1,1,-1,,ClC[C@H](Cl)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
585-71-7,CCRIS,0,-1,,CC(Br)c1ccccc1,"BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987"
89-98-5,VITIC,0,-1,,Clc1ccccc1C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
55090-44-3,EPA2,1,-1,,CCCCCCCCCCCCN(C)N=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
18434-08-7,CCRIS,0,-1,,CCCCCCC(CCCC)COc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(OCC(CCCC)CCCCCC)cc4,"WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985"
119-32-4,VITIC,1,-1,,Cc1ccc(N)cc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M268,EPA1,1,-1,,ClC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1326-03-0,VITIC,0,-1,,CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
150366-18-0,CCRIS,0,-1,,COCC1CN(C(=O)O1)c2ccc3nc(sc3c2)C(O)CCC#N,"SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000"
80-63-7,VITIC,1,-1,,COC(=O)C(=C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24954-53-8,CCRIS,0,-1,,CNC(=O)ON(C(=O)NC)C(=O)NC,"LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986"
133740-20-2,CCRIS,1,-1,"DR9709873",COc1cc(O)c2c(O)c3C(=O)OC(=Cc3c(OC)c2c1)C,"VARANDA,EA, RADDI,MSG, DE LUZ,DF, ARAUJO,MCP, GIBRAN,SCA, TAKAHASHI,CSAND VILEGAS,W, MUTAGENIC AND CYTOTOXIC ACTIVITY OF AN ISOCOUMARIN (PAEPALANTINE)ISOLATED FROM PAEPALANTHUS VELLOZIOIDES, TERATOG., CARCINOG., MUTAGEN.17(2):85-95, 1997"
2564-83-2,EPA1,0,-1,,CC1(C)CCCC(C)(C)N1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119143-42-9,CCRIS,0,-1,,C1Cc2c(ccc3ncccc23)C4OC14,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
789-47-9,EPA1,1,-1,,Nc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-76-2,VITIC,0,-1,,CCCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
103124-59-0,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1OC)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(OC)c2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
1248-18-6,EPA1,0,-1,,Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86-59-9,EPA1,0,-1,,OC(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83-95-4,EPA1,1,-1,,COc1ccc2c(OC)c3CCOc3nc2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
303-45-7,EPA1,0,-1,"AC-1,GOSSYPOAC,GOSSYPOFO",CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
41934-47-8,EPA1,0,-1,,CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
192705-53-6,CCRIS,1,-1,,CC(=O)Nc1ccc2c3ccc(O)cc3c4cccc1c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
106636-49-1,EPA1,1,-1,,[O-][N+](=O)c1c(nc2SCCn12)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34801-16-6,EPA3,1,-1,,Nc1nc(cs1)c2ccc(s2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
66-97-7,EPA1,0,-1,"PSORALEN",O=C1Oc2cc3occc3cc2C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122587-22-8,CCRIS,1,-1,,COC(=O)c1oc(c(Cl)c1Cl)[N+](=O)[O-],"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
14064-55-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\c2ccc(Cl)cc2)cc1,"HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994"
NOCAS_M110,EPA1,1,-1,,COC(=O)[C@]12O[C@@]1(C)[C@@](C)(O)OC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
924-16-3,EPA1,1,-1,,CCCCN(CCCC)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74494-65-8,CCRIS,0,-1,,COc1cc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc2c1OC,"MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOME ASSAY, MUTAT. RES.173(3):217-222, 1986"
9005-65-6,VITIC,0,-1,,CCCCCCCC\C=C\CCCCCCCC(=O)OCCOCC1(OCCOC)OCC(OCCOC)C1OCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
101-61-1,VITIC,1,-1,,CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
584-48-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Br)c(c1)[N+](=O)[O-],"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
32861-85-1,EPA1,0,-1,,COc1cc(Oc2ccc(Cl)cc2Cl)cc(c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2185-92-4,VITIC,1,-1,,Nc1ccccc1c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
622-96-8,EPA1,0,-1,,CCc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
188970-83-4,CCRIS,1,-1,,Oc1cccc2c1c(cc3[nH]c4ccc5ccccc5c4c23)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
163275-61-4,CCRIS,1,-1,,Fc1ccc2ccc3cccnc3c2c1,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
145627-68-5,CCRIS,1,-1,,OC1C=Cc2c(ccc3c4CCCc4ccc23)C1O,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
106323-85-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc(c2ccc(c(c2)[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-],"HIRAYAMA,T, IGUCHI,K"
NOCAS_M64,EPA1,1,-1,,CC(=C[C@H]1[C@H](C(=O)OCc2oc(CC#C)cc2)C1(C)C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133762-81-9,CCRIS,1,-1,,Nc1nc(Cl)c2ncn(CC(O)CN=N#N)c2n1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
86-95-3,EPA3,1,-1,,Oc1cc(O)c2ccccc2n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
102-07-8,EPA1,0,-1,"CARBANILI",O=C(Nc1ccccc1)Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39860-12-3,EPA1,1,-1,,Cc1ccc2c(c1)nc(N)n2C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121-39-1,EPA3,0,-1,,CCOC(=O)[C@@H]1O[C@H]1c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
79-08-3,VITIC,1,-1,,OC(=O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
158729-29-4,CCRIS,0,-1,,Clc1cc(Cl)cc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
109-78-4,VITIC,0,-1,,OCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159092-67-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3c(cccc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
79-44-7,VITIC,1,-1,,CN(C)C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
166546-19-6,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
52-86-8,EPA1,0,-1,"HALOPERID",OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70458-92-3,EPA1,1,-1,"PEFLOXACI,PEFLOXMES",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18636-89-0,CCRIS,0,-1,,[O-][n+]1cc2ccccc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
77-65-6,VITIC,0,-1,"CARBROMAL",CCC(Br)(CC)C(=O)NC(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69658-14-6,EPA3,1,-1,,CCOC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M33,EPA1,1,-1,,CC(=O)Nc1ccc(cc1)[C@H]2O[C@H]2C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61734-88-1,EPA3,1,-1,,CCN(CCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
133762-86-4,CCRIS,1,-1,,NC1=NC(=O)N(CC(O)CN=N#N)C=C1,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
25013-15-4,VITIC,0,-1,,Cc1ccc(C=C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108893-54-5,CCRIS,0,-1,,CC(=O)OC1C2CC(C)(C)CC2=C(C=O)C3(CC13C)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
3989-90-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3c4ccccc4ccc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
7704-40-7,EPA1,1,-1,,Nc1ccc2nc3ccc(N)cc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M79,EPA1,1,-1,,C[C@@H]1c2ccccc2c3ccc(C)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26946-33-8,CCRIS,1,-1,,Nc1ccc(Cc2ccc(N)cc2[N+](=O)[O-])c(c1)[N+](=O)[O-],"MESSERLY,EA, FEKETE,JE, WADE,DR AND SINSHEIMER,JE,STRUCTURE-MUTAGENICITY RELATIONSHIP OF BENZIDINE ANALOGUES, ENVIRON. MOL.MUTAGEN. 10:263-274, 1987"
53-86-1,VITIC,0,-1,"CHINO-137,INDOMEARG,INDOMEMEG,INDOMETNA,IMDOMETIA,INDOMELYS",COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69533-68-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3cc(ccc23)[N+](=O)[O-])c1,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
150446-04-1,CCRIS,1,-1,,Cc1c(Cn2ccnc2)c3cc(ccc3n1Cc4ccccc4)[N+](=O)[O-],"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
146795-45-1,CCRIS,1,-1,,[O-][N+](=O)c1cccc(NC(=O)c2csc(c2)[N+](=O)[O-])c1,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
627-18-9,VITIC,1,-1,,OCCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2210-28-8,VITIC,0,-1,,CCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105467-67-2,EPA1,0,-1,,Oc1cccc2c1ccc3nc4ccc5ccccc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M390,EPA1,0,-1,,CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117929-12-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc(cc4ccc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
80-46-6,VITIC,0,-1,,CCC(C)(C)c1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
127-18-4,VITIC,0,-1,"TETRACETH",ClC(=C(Cl)Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
114717-14-5,CCRIS,1,-1,,NC(Cn1ccnc1)C(=O)O,"ZOEHRER,E, ALBERTINI,S, GOCKE,E AND KNASMUELLER,S, MUTATION INDUCTIONAND MUTATION SPECTRA OF S. TYPHIMURIUM TA100 AFTER EXPOSURE TO ISOHISTIDINES,MUTAT. RES. 356(2):155-161, 1996"
28108-99-8,VITIC,0,-1,,CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
37574-47-3,CCRIS,1,-1,,O1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
779-02-2,EPA1,1,-1,,Cc1c2ccccc2cc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-43-3,EPA1,0,-1,"DIBUTSEBA",CCCCOC(=O)CCCCCCCCC(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50648-96-9,CCRIS,0,-1,,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
35281-34-6,EPA3,1,-1,,C1Cc2ccc3cc4CCCc5ccc6cc(C1)c2c3c6c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
27113-22-0,EPA1,0,-1,"DR0027235",CCCCCCCC(=O)CCc1ccc(O)c(OC)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3311-98-6,CCRIS,1,-1,"BA-30515",[O-][N+](=O)c1cnc(NC(=O)NCCCl)s1,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
84-64-0,VITIC,0,-1,,CCCCOC(=O)c1ccccc1C(=O)OC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
114460-41-2,CCRIS,1,-1,,CCc1nc2c(ccc3ccc4ccc(O)cc4c23)[nH]1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
88-95-9,EPA1,1,-1,,ClC(=O)c1ccccc1C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19655-56-2,CCRIS,1,-1,,CCc1cccc2cccnc12,"SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997"
330-54-1,EPA1,1,-1,"DIURON",CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-74-9,EPA3,1,-1,,Cc1ccc(N)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
602-87-9,EPA2,1,-1,,[O-][N+](=O)c1ccc2CCc3cccc1c23,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
952-23-8,VITIC,1,-1,"PROFLAVIN,PROFLAHCL,PROFLAVSU",Nc1ccc2cc3ccc(N)cc3nc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24143-08-6,CCRIS,1,-1,,CC(=O)NC1=NC(=NOC1)c2oc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
2255-50-7,CCRIS,1,-1,"ROBUSTINE",COc1c2ccoc2nc3c(O)cccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
75453-80-4,CCRIS,1,-1,,OC1C=CC=CC1O,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
599-64-4,CCRIS,0,-1,,CC(C)(c1ccccc1)c2ccc(O)cc2,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
138835-36-6,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4ccccc4nc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130-26-7,VITIC,0,-1,"CLIOQUINO",Oc1c(I)cc(Cl)c2cccnc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1513-65-1,EPA1,0,-1,,Fc1cccc(F)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149022-16-2,CCRIS,1,-1,"HARMOL",Cc1nccc2c3ccc(O)cc3[nH]c12,"PICADA,JN, DA SILVA,KVCL, ERDTMANN,B, HENRIQUES,AT AND HENRIQUES,JAP,GENOTOXIC EFFECTS OF STRUCTURALLY RELATED BETA-CARBOLINE ALKALOIDS, MUTAT. RES.379(2):135-149, 1997"
59-50-7,VITIC,0,-1,"CHLOROCRE",Cc1cc(O)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61734-90-5,EPA3,1,-1,,CCCCN(CC(=O)CC)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
92-88-6,EPA1,0,-1,"DR9712871",Oc1ccc(cc1)c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7144-65-2,CCRIS,1,-1,,C(Oc1ccccc1c2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
24280-93-1,GENETOX,1,-1,"MYCOPHENO",COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O,"J PHARMACOL EXP THER 200:1-9,1977"
873-75-6,EPA1,0,-1,"BRBENZALP",OCc1ccc(Br)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54292-59-0,CCRIS,0,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2cccnc2,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
129541-01-1,CCRIS,1,-1,,COC(=O)CNC(=O)C(CSCCCl)NC(=O)CCC(N)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
86-40-8,EPA1,1,-1,"ACRIFLAVI",C[n+]1c2cc(N)ccc2cc3ccc(N)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98033-24-0,CCRIS,1,-1,,Cc1oc2c(ccc3ccc4ccc(O)cc4c23)n1,"FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER"
72848-48-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3cc(ccc3nc2c1)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
83504-80-7,EPA1,1,-1,,O=Nc1ccc(Sc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92-24-0,EPA1,1,-1,"NAPHTHACE",c1ccc2cc3cc4ccccc4cc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115-77-5,EPA1,0,-1,"PENTAEROL",OCC(CO)(CO)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63166-73-4,CCRIS,0,-1,,CC1COC2(CC1OC(=O)\C=C\c3ccccc3)OC4CC(CCC4C25CO5)C(=O)OC6OC(C)C(O)C(OC(=O)C)C6OC7OC(C)C(O)C(OC(=O)C)C7O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
108-11-2,CCRIS,0,-1,,CC(C)CC(C)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
126420-95-9,CCRIS,1,-1,,Cc1cc(C)c(CN2C3C2c4ccccc4c5ccccc35)c(C)c1,"ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990"
188107-71-3,CCRIS,1,-1,,Cc1cc(c(C)c2c3ccccc3n(C)c12)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
484-08-2,EPA1,1,-1,"KOKUSAGIN",COc1cc2nc3occc3c(OC)c2cc1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6068-96-8,CCRIS,1,-1,,CCCOO,"BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992"
24099-25-0,CCRIS,0,-1,,COc1c(OCC2OC2(C)C)ccc3c(OC)c4ccoc4nc13,"PAULINI,H, WAIBEL,R AND SCHIMMER,O, MUTAGENICITY ANDSTRUCTURE-MUTAGENICITY RELATIONSHIPS OF FUROQUINOLINES, NATURALLY OCCURRINGALKALOIDS OF THE RUTACEAE, MUTAT. RES. 227(3):179-86, 1989"
51938-16-0,GENETOX,1,-1,,CN(CCCCO)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
112022-09-0,EPA1,1,-1,,CN(C)CCNC(=O)C1=CC=CN2C(=O)c3ccccc3N=C12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38965-71-8,EPA1,1,-1,"ARISTOL1A",OC(=O)c1cc2OCOc2c3c4cccc(O)c4cc(c13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-83-8,EPA1,0,-1,"THYMOL",CC(C)c1ccc(C)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17479-19-5,CCRIS,0,-1,,CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C1=O,"DUBINI,F, BIGNAMI,P, ZANOTTI,A AND COPPI,G,MUTAGENICITY STUDIES ONDIHYDRO- ERGOCRISTINE, DRUGS EXP. CLIN. RES. 16(6):255-261, 1990"
92911-19-8,CCRIS,1,-1,,CNc1ccc(cc1)N=Nc2ccc3ncsc3c2,"ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZTHIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984"
91642-47-6,CCRIS,1,-1,,CCCCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
304-20-1,CCRIS,1,-1,"HYDRALAZI,HYDRALHCL,HYDRALAZS",NNc1nncc2ccccc12,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
2206-89-5,VITIC,1,-1,,ClCCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5910-89-4,EPA1,0,-1,,Cc1nccnc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25148-68-9,VITIC,1,-1,,CNc1ccccc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
141511-29-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3c4CCCCc4ccc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
127924-00-9,CCRIS,1,-1,,OC(CC(=O)OCCBr)(CC(=O)OCCBr)C(=O)OCCBr,"MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275, 1990"
3778-73-2,EPA1,1,-1,,ClCCN[P@]1(=O)OCCCN1CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15088-70-7,EPA1,0,-1,,CCOC(=O)CNC(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
526-75-0,VITIC,0,-1,,Cc1cccc(O)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M354,EPA1,0,-1,,CC[C@H](O)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36519-91-2,CCRIS,1,-1,,Clc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
105-45-3,EPA1,0,-1,,COC(=O)CC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17886-23-6,CCRIS,1,-1,,CCN1CCN=N1,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
16048-37-6,EPA1,1,-1,,O=C1c2ccccc2C(=O)c3c(cccc13)[N+]#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99520-64-6,CCRIS,1,-1,,O1C2C1c3ccc4c5ccccc5c6cc7cccc2c7c3c46,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
94-82-6,EPA1,0,-1,"24-DB",OC(=O)CCCOc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59-02-9,CCRIS,0,-1,,CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
1748-81-8,CCRIS,0,-1,,CC(=O)CCC1C2CC3C(CC12C)OC(=O)C3=C,"STUPPNER,H, STUPPNER,H AND RODRIGUEZ,E, A NOVEL ENOL-PSEUDOGUAIANOLIDEFROM PSILOSTROPHE COOPERI, PHYTOCHEMISTRY 27(8):2681-2684, 1988"
148-65-2,EPA1,0,-1,"CLPYRILEN,CLPYRILCI",CN(C)CCN(Cc1ccc(Cl)s1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
594-71-8,EPA1,1,-1,,CC(C)(Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4457-41-4,EPA1,1,-1,,[O-][N+](=O)c1ccc(COC(=O)c2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
555-66-8,EPA1,1,-1,"SHOGAOL6",CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63-74-1,EPA1,0,-1,"ACETYLMBS,SULFANLNA,SULFANILA,SULFANIAL,SULFANIBZ,SULFANMAN",Nc1ccc(cc1)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
504-29-0,VITIC,0,-1,"AMINOPYR2",Nc1ccccn1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24549-06-2,VITIC,1,-1,,CCc1cccc(C)c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
619-89-6,CCRIS,1,-1,,OC(=O)\C=C\c1ccc(cc1)[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
6795-23-9,CCRIS,1,-1,"AFLATOXM1",COc1cc2OC3OC=CC3(O)c2c4OC(=O)C5=C(CCC5=O)c14,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
38915-14-9,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccccc2nc3c(OC)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-64-6,VITIC,0,-1,,CCN(N=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
39208-00-9,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(C=O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75607-61-3,CCRIS,1,-1,,NC(CCC(=O)NC(CSCCCl)NC(=O)CC(=O)O)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
47165-04-8,EPA1,0,-1,"102-198",NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-24-5,VITIC,0,-1,"FENTICLOR",Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78914-75-7,EPA1,1,-1,,CN(C)c1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55676-18-1,CCRIS,0,-1,,CC(=O)Nc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,"LEFRANCOIS,M, LESCOT,E, PSAUME,B, MALVY,C, GANSSER,C, VIRLIZIER,H,BOISSART,C AND GAUDUCHON,P, ON 9-AMINO DERIVATIVES OF ELLIPTICINE AND ACOMPARATIVE STUDY ON DNA APURINIC SITE CLEAVAGE AND MUTAGENICITY, FARMACO47(9):1197-1206, 1992"
106532-60-9,CCRIS,1,-1,,CC(=O)\N=C\1/SN(C(=O)C)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
148749-29-5,CCRIS,0,1,,CC(=O)OC1(CCC2C3C(CCC12C)C4(C)C5CC5C(=O)C=C4C6(Cl)CC36)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
100924-64-9,EPA1,1,-1,,OS(=O)(=O)OCc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
31297-82-2,EPA3,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4ccccc4C(=O)c3c2O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
139259-91-9,CCRIS,1,-1,,COc1ccc(CON(OC(=O)C)C(=O)c2ccccc2)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
33703-08-1,EPA1,0,-1,,CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
533-30-2,CCRIS,1,-1,,Nc1ccc2ncsc2c1,"SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000"
311-45-5,EPA1,1,-1,"PARAOXON",CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135294-99-4,CCRIS,0,-1,,OCc1cccc2c3cccc4cccc(c12)c34,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
108278-72-4,CCRIS,1,-1,,NC(=O)N(CCCC(=O)O)N=O,"JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991"
272-16-2,CCRIS,0,-1,,c1ccc2sncc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
118745-11-2,CCRIS,1,-1,,ON(C=O)c1ccc(\C=C\c2ccccc2)cc1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
NOCAS_M324,EPA1,0,-1,,CN1CC[C@@H](CN2c3ccccc3Sc4ccccc24)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
33953-73-0,EPA3,1,-1,,Oc1c2ccccc2c3ccc4cccc5ccc1c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
51938-15-9,EPA3,1,-1,,CCCCN(CC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
56-40-6,VITIC,0,-1,"GLYCINECA,CUGLYCINA,DIOHALUMI,FERROGLYS,FEGLYCSUL,GLYCINEMG,DR9600995",NCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
593-08-8,VITIC,0,-1,,CCCCCCCCCCCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
151910-74-6,CCRIS,0,-1,,OC1C=Cc2c(ccc3cc4c5C=CC(O)C(O)c5ccc4cc23)C1O,"PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXICOL.7(1):89-97, 1994"
4273-73-8,CCRIS,0,-1,,COC(=O)\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C)\C,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
108354-48-9,EPA1,1,-1,,Cc1cc2nccnc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-25-8,VITIC,0,-1,"NORPHENAZ",CC1=NN(C(=O)C1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M102,EPA1,1,-1,,C[C@@H]1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c4C(=O)C=CN1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-98-9,CCRIS,0,1,,CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C#C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
32425-83-5,EPA3,1,-1,,O=C1CCc2ccc3c(ccc4ccccc34)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
131862-17-4,CCRIS,1,-1,,CN(C)CCNC(=O)c1cc2ccccc2c3cccnc13,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
138805-30-8,CCRIS,1,-1,,Cc1ccc(N)cc1N=[N+]([O-])c2cc(N)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
110-83-8,CCRIS,0,-1,,C1CCC=CC1,"SYCHEVA,LP ZHOLDAKOVA,ZI POLYAKOVA,EE LUKMANOVA,NE AKHAL'TSEVA,LV ANDZHURKOV,VS,MUTAGENIC ACITIVITY OF CYCLOHEXENE AND PRODUCTS OF ITS CHLORINATION,BULL. EXP. BIOL. MED. 129(6):581-583, 2000"
105427-00-7,CCRIS,1,-1,,CC1(CO1)C(=O)NCc2ccccc2,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
129286-36-8,CCRIS,1,-1,,Fc1ccc2c3c(ccc4ccccc34)c5cccc1c25,"WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992"
2415-85-2,EPA1,0,-1,,CC(=O)CC(=O)Nc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35287-69-5,CCRIS,0,-1,"ERGOCHROM",COC(=O)C12Oc3ccc(c(O)c3C(=C1C(=O)CC(C)C2O)O)c4ccc5OC6(C(O)C(C)CC(=O)C6=C(O)c5c4O)C(=O)OC,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
NOCAS_M569,EPA1,0,-1,,C[C@H]1C[C@H](CC(C)(C)C1)OC(=O)c2ccccc2O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
999-55-3,VITIC,0,-1,,C=CCOC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
393-52-2,VITIC,1,-1,,Fc1ccccc1C(=O)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1025-15-6,VITIC,0,-1,,C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
127183-64-6,VITIC,1,-1,,Nc1ccc2c(no[n+]2[O-])n1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
150445-99-1,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CO\N=C\c2nc3cc(ccc3n2Cc4ccc(F)cc4)[N+](=O)[O-])c1,"HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993"
94223-87-7,CCRIS,0,-1,,Cc1ccc2nc3c(cc2c1)c4cccc5cccc3c45,"RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993"
NOCAS_M538,EPA1,0,-1,,CCC[C@](C)(COC(=O)N)COC(=O)NC(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27354-18-3,EPA3,1,-1,,CC(C)Nc1cccc2C(=O)c3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
68-12-2,VITIC,0,-1,"DIMEFORMA",CN(C)C=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26328-53-0,CCRIS,0,-1,"AMOSCANAT",[O-][N+](=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
91254-97-6,CCRIS,1,-1,,Oc1cc2ccc(c3ccc4cccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
133960-21-1,CCRIS,0,-1,,COC(=O)c1oc(NOC(=O)C)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
149996-82-7,EPA1,1,-1,,CCN(C=O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80-13-7,VITIC,1,-1,"HALAZONE,HALAZONNA",OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3333-62-8,VITIC,0,-1,,O=C1Oc2cc(ccc2C=C1c3ccccc3)n4nc5ccc6ccccc6c5n4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50649-06-4,CCRIS,0,-1,,OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3ccc(Cl)cc3Cl,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
98-83-9,VITIC,0,-1,"DR0027316",CC(=C)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1010-93-1,CCRIS,1,-1,"METRONAC1",Cc1ncc([N+](=O)[O-])n1CC(=O)O,"CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987"
19077-98-6,EPA1,0,-1,"ACSULFAPY",CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-88-1,VITIC,0,-1,"DR0008872",CCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7241-98-7,CCRIS,0,-1,"AFLATOXG",COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCOC5=O)c14,"TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992"
553-97-9,EPA1,0,-1,,CC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M63,EPA1,1,-1,,O[C@@H]1OC(=O)C(=C1C(Cl)Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
130-01-8,CCRIS,0,-1,,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
507-70-0,CCRIS,0,-1,,CC1(C)C2CCC1(C)C(O)C2,"AZIZAN,A AND BLEVINS,RD, MUTAGENICITY AND ANTIMUTAGENICITY TESTING OFSIX CHEMICALS ASSOCIATED WITH THE PUNGENT PROPERTIES OF SPECIFIC SPICES ASREVEALED BY THE AMES SALMONELLA/MICROSOMAL ASSAY, ARCH. ENVIRON. CONTAM.TOXICOL. 28(2): 248-258, 1995"
99523-57-6,CCRIS,1,-1,,Cc1ccc2nsc(NC(=O)CCl)c2c1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
166546-18-5,CCRIS,0,-1,,CCN(CCCl)c1ccc(cc1)c2nc3cc(ccc3[nH]2)c4nc5cc(ccc5[nH]4)N6CCN(C)CC6,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
141899-13-0,CCRIS,0,-1,,COc1cc2OC3(C)OC4OC4C3(C)c2c5OC(=O)C6=C(CCC6=O)c15,"IYER,RS, COLES,BF, RANEY,KD, THIER,R, GUENGERICH,FP AND HARRIS,TM, DNAADDUCTION BY THE POTENT CARCINOGEN AFLATOXIN B1: MECHANISTIC STUDIES, J. AM.CHEM. SOC. 116(5):1603-1609, 1994"
NOCAS_M551,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)c(c1)C(=O)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
69658-16-8,EPA3,1,-1,,OS(=O)(=O)c1ccc(Oc2ccc3c4ccccc4C(=O)c5cccc2c35)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
131-12-4,CCRIS,0,-1,"PIMPINELL",COc1c(OC)c2occc2c3OC(=O)C=Cc13,"SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991"
51330-27-9,CCRIS,0,-1,,CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC67C)C4(C)CO)C(=O)O)C(O)C(O)C1O,"CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993"
4671-93-6,CCRIS,1,-1,"BENZYSECN",N#C[Se]Cc1ccccc1,"MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991"
940-14-7,EPA1,1,-1,,[O-][N+](=O)c1ccc(OC=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118745-13-4,CCRIS,1,-1,,CCC(=O)N(O)c1ccc2ccccc2c1,"WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988"
107-31-3,VITIC,0,-1,,COC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33779-70-3,EPA3,1,-1,"150C47",C[n+]1c(c2ccc(N)cc2)c3cc(N)ccc3c4ccc(N)cc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
60768-66-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2sncc2c1,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
687-47-8,VITIC,0,-1,,CCOC(=O)[C@H](C)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1162-65-8,VITIC,1,-1,,COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
557-11-9,VITIC,1,-1,,NC(=O)NCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64532-97-4,CCRIS,0,-1,,CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988"
98-87-3,VITIC,1,-1,,ClC(Cl)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111990-50-2,CCRIS,1,-1,,C(Cc1cccc2ccccc12)C3CO3,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
55556-91-7,EPA3,1,-1,,O=NN1CCC(=O)CC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
491-35-0,EPA1,1,-1,"LEPIDINE",Cc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
138835-35-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3nc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-64-7,VITIC,0,-1,"P-1266,P-1457,P-1511,P-1512,P-1513,P-1995,PENTAMIDI,PENTADMES,PENTAMISE",NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
989-38-8,EPA2,0,-1,,CCNc1cc2OC3=CC(=NCC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
23165-19-7,EPA1,0,-1,,C[N+]1(C)CCOCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2650-18-2,CCRIS,1,-1,"BRIBLUFCF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccccc5S(=O)(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
141-46-8,EPA1,0,-1,"GLYCOLALD",OCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
66212-60-0,EPA3,1,-1,,O[C@@H]1[C@H]2O[C@H]2c3cc4ccc5cccc6ccc(c3[C@@H]1O)c4c56,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
98911-23-0,EPA1,1,-1,,CC(=O)N(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2ccc(Oc3ccc(Cl)cc3)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
41037-13-2,CCRIS,1,-1,,Cc1cc(cc2ccccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
1107-26-2,CCRIS,0,-1,"APOCARB8-",C\C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)\C=O,"AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992"
102822-04-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2C(=O)C(=O)c3cccc4ccc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
72869-86-4,CCRIS,0,-1,,CC(CCNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C,"SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998"
598-78-7,VITIC,0,-1,"CLPROPIO2",CC(Cl)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2397-76-4,EPA1,0,-1,,CC(=C)C(=O)OCC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120812-47-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c3CCCCc3c4cccc5ccc1c2c45,"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
188699-17-4,VITIC,1,-1,,COc1nc2cc(cc(CBr)c2nc1OC)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60872-63-1,CCRIS,1,-1,,C\C=C/1\CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
1669-70-1,CCRIS,1,-1,,CC1(CO1)c2ccc(Cl)cc2,"ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986"
84-17-3,CCRIS,0,-1,"DIENESTRB",C\C=C(\C(=C\C)\c1ccc(O)cc1)/c2ccc(O)cc2,"INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981"
746-53-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KITCHIN,RM, BECHTOLD,WE AND BROOKS,AL, THE STRUCTURE-FUNCTIONRELATIONSHIPS OF NITROFLUORENES AND NITROFLUORENONES IN THE SALMONELLAMUTAGENICITY AND CHO SISTER-CHROMATID EXCHANGE ASSAYS, MUTAT. RES.206(3):367-377, 1988"
NOCAS_M561,EPA1,0,-1,,CCCC[C@@H](CC)CNC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M403,EPA1,0,-1,,CCOC(=O)[C@@H]1O[C@]1(C)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61756-39-6,CCRIS,0,-1,,CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C,"YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990"
99333-90-1,CCRIS,1,-1,,Oc1c(cc2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
9002-92-0,EPA1,0,-1,"G-3707",CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18640-74-9,VITIC,1,-1,,CC(C)Cc1nccs1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109415-89-6,CCRIS,1,-1,,CCOC(=O)C(C)(C#N)c1snc2ccc(cc12)[N+](=O)[O-],"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
5326-87-4,EPA1,0,-1,,BrCC(=O)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
452-06-2,EPA1,0,-1,"AMINOPUR2",Nc1nc2ncnc2c[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1565-94-2,CCRIS,0,-1,,CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2,"SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998"
61421-82-7,EPA1,1,-1,,COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68299-98-9,EPA1,0,-1,,OCC(=O)N(O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1874-22-2,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
28361-96-8,CCRIS,1,-1,,NC(CSCCCl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
98151-92-9,EPA1,1,-1,,Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16053-71-7,GENETOX,1,-1,,Cc1c2C(O)C(O)c3ccccc3c2cc4ccccc14,"CHEM BIOL INTERACT 11:469-472,1975"
22056-82-2,CCRIS,0,-1,,CCOCC=O,"HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994"
540-49-8,EPA1,1,-1,,Br\C=C\Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2113-57-7,VITIC,0,-1,,Brc1cccc(c1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
36504-66-2,EPA3,1,-1,,O1[C@@H]2C=Cc3cc4ccc5cccc6ccc(c3[C@H]12)c4c56,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M517,EPA1,0,-1,"ISOIDIDMO",O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1734-79-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc(\C=C\C=O)cc1,"EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991"
106671-90-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2N=O,"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
10061-01-5,CCRIS,1,-1,,ClC\C=C/Cl,"DE LORENZO,F, DEGL'INNOCENT,IS, RUOCCO,A, SILENGO,L AND CORTESE,R,MUTAGENICITY OF PESTICIDES CONTAINING 1,3-DICHLOROPROPENE, CANCER RES.37:1915-1917, 1977"
64224-21-1,EPA1,0,-1,"OLTIPRAZ",CC1=C(SSC1=S)c2cnccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125372-28-3,CCRIS,1,-1,,Cn1c(N=N#N)nc2ccc3ncccc3c12,"WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989"
126-07-8,VITIC,0,-1,"GRISEOFUL",COC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
28995-89-3,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2c(cc(cc2c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984"
NOCAS_M394,EPA1,0,-1,,CCC[C@@H](C)C[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134998-72-4,CCRIS,0,-1,,CCC(CCC(=O)C)COC(=O)CCCCC(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
5598-53-8,CCRIS,0,-1,"ASPARTMHB,ASPAMGHCL,BETAINASP,LI-ASPART,MGASPARTA,KASPARTAT",NC(CC(=O)O)C(=O)O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
109-64-8,EPA1,0,-1,,BrCCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-94-4,VITIC,1,-1,"POLETPOLV",CC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
591-12-8,EPA1,0,-1,"ANGELICAA",CC1=CCC(=O)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26049-70-7,CCRIS,1,-1,,NNc1nc(cs1)c2ccc(cc2)[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
99-55-8,EPA2,1,-1,,Cc1ccc(cc1N)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
302-84-1,CCRIS,0,-1,,NC(CO)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
79-14-1,VITIC,0,-1,"GLYCOLACA,GLYCOLATE,S-245",OCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2429-71-2,EPA1,0,-1,,COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5O)S(=O)(=O)O)c(OC)c4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
505-22-6,EPA3,1,-1,,C1COCOC1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
123-32-0,EPA1,0,-1,"DIMEPZN25",Cc1cnc(C)cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
947-72-8,EPA1,1,-1,,Clc1cc2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M56,EPA1,1,-1,,N1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-46-1,EPA2,0,-1,"ANETHOLE",COc1ccc(\C=C\C)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
54235-20-0,CCRIS,1,-1,,Oc1cc2c3ccccc3c4cccc(c1[N+](=O)[O-])c24,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
478-45-5,EPA1,0,-1,"DR9600392",OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102408-27-5,CCRIS,1,-1,,CN(C)c1nc2c3cccnc3ccc2n1C,"SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992"
50-49-7,CCRIS,0,-1,"BI-2,IMIPRAHCL",CN(C)CCCN1c2ccccc2CCc3ccccc13,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
13436-58-3,CCRIS,1,-1,,Cn1cc2cccc(c2n1)[N+](=O)[O-],"VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169-176,1986"
192-97-2,VITIC,1,-1,"BENZOEPYR",c1ccc2c(c1)c3cccc4ccc5cccc2c5c34,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13171-00-1,EPA1,0,-1,,CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
29590-42-9,EPA1,0,-1,,CC(C)CCCCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-40-7,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)NC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2531-84-2,VITIC,1,-1,,Cc1ccc2c(ccc3ccccc23)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78468-34-5,CCRIS,1,-1,,Nc1cc(ccc1CO)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
1649-18-9,EPA1,0,-1,"AZAPERONE",Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
143343-83-3,CCRIS,0,-1,"OPC-18790",COc1ccc(CNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC,"ADAMS,K, JONES,E AND TAKAHASHI,N, IN VITRO MUTAGENICITY STUDIES WITHTOBORINONE (OPC-18790), YAKURI TO CHIRYO 24(11):2339-2346, 1996"
9002-86-2,VITIC,0,-1,,CCC(Cl)CC(Cl)CC(C)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64507-38-6,CCRIS,0,-1,,OC(=O)c1cc(Br)cc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
13010-10-1,CCRIS,1,-1,,CCCCCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
116374-67-5,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)[N+](=O)[O-])N(C)C,"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
18774-09-9,EPA1,1,-1,,CC1(OO)c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2213-63-0,VITIC,0,-1,,Clc1nc2ccccc2nc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
64920-33-8,CCRIS,1,-1,,OC1C(O)c2ccc3c(ccc4ccccc34)c2C5OC15,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
5405-53-8,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)[N+](=O)[O-])c1,"HIRAYAMA,T, IGUCHI,K"
610-28-6,EPA1,1,-1,,OC(=O)c1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2400-17-1,CCRIS,0,-1,"CI-624",CNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
121808-62-6,CCRIS,0,-1,,OC(=O)C1CSCN1C(=O)C2CCC(=O)N2,"ADAMS,K, ALLEN,JA, BROOKER,PC, HENDERSON,L, JONES,E, PROUDLOCK,RJ,MAILLAND, F AND COPPI,G, GENOTOXICITY TESTING OF PIDOTIMOD IN VITRO AND IN VIVO,ARZNEIM.-FORSCH. 44(12A):1454-1459, 1994"
55691-69-5,EPA1,1,-1,,[O-][N+](=O)c1ccc2c3ccccc3c4ccc(c1c24)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
83053-58-1,CCRIS,0,-1,,CCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13,"BOYD,GW, COOMBS,MM AND IOANNIDES,C, CYP1 INDUCTION, BINDING TO THEHEPATIC AROMATIC HYDROCARBON RECEPTOR AND MUTAGENICITY OF A SERIES OF 11-ALKOXYCYCLOPENTA[A]PHENANTHREN-17-ONES: A STRUCTURE ACTIVITY RELATIONSHIP, TOXICOLOGY95(1-3):27-35, 1995"
145438-96-6,CCRIS,0,-1,,CNC(=O)c1c(ncn1C)N(C)N=O,"ERDINGER,L, SCHMEZER,P, RAZDAN,R, KUMAR,R, SPIEGELHALDER,B,PREUSSMANN,R AND SIDDIQI,M, CAFFEINE-DERIVED N-NITROSO COMPOUNDS. III:MUTAGENICITY IN S. TYPHIMURIUM AND IN VITRO INDUCTION OF DNA SINGLE-STRANDBREAKS IN RAT HEPATOCYTES BY MONONITROSOCAFFEIDINE AND DINITROSOCAFFEIDINE,MUTAT. RES. 292(1):41-49, 1993"
33419-42-0,CCRIS,0,-1,,COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26,"GUPTA,RS, BROMKE,A, BRYANT,DW, GUPTA,R, SINGH,B AND MCCALLA,DR,ETOPOSIDE (VP16) AND TENIPOSIDE (VM26) NOVEL ANTICANCER DRUGS, STRONGLYMUTAGENIC IN"
499-12-7,CCRIS,0,-1,"ACONITATT",OC(=O)C\C(=C\C(=O)O)\C(=O)O,"ANDERSEN,PH AND JENSEN,NJ, MUTAGENIC INVESTIGATION OF FLAVORINGS:DIMETHYL SUCCINATE, ETHYL PYRUVATE AND ACONITIC ACID ARE NEGATIVE IN THESALMONELLA/ MAMMALIAN-MICROSOME TEST, FOOD. ADDIT. CONTAM. 1(3):283-288,1984"
130536-40-2,CCRIS,0,-1,,OC1C=Cc2cccnc2C1O,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
95840-05-4,CCRIS,1,-1,,OC1C=CC2OC2C1O,"GLATT,H, PADYKULA,R, BERCHTOLD,GA, LUDEWIG,G, PLATT,KL, KLEIN,J ANDOESCH,F, MULTIPLE ACTIVATION PATHWAYS OF BENZENE LEADING TO PRODUCTS WITHVARYING GENOTOXIC CHARACTERISTICS, ENVIRON. HEALTH PERSPECT. 82:81-89,1989"
10373-78-1,CCRIS,0,-1,,CC1(C)C2CCC1(C)C(=O)C2=O,"GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998"
135086-93-0,EPA1,1,-1,,Oc1c2nc3ccccc3c2nnn1\N=C\c4ccc(Cl)cc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147151-61-9,CCRIS,1,-1,,CC12CCC3C(CCC4CC(CCC34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)C1CCC(=O)N2,"VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993"
513-88-2,EPA1,1,-1,,CC(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M35,EPA1,1,-1,,C[C@@H](O)CN(C[C@@H](C)O)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80789-74-8,EPA3,1,-1,,OS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
119613-13-7,CCRIS,0,-1,,CCCC(=O)OCc1cccc(c1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
112022-05-6,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2cc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112309-61-2,CCRIS,1,-1,,CC1=C(Cl)C(=O)OC1O,"LALONDE,RT, COOK,GP, PERAKYLA,H AND BU,L, STRUCTURE-ACTIVITYRELATIONSHIPS OF BACTERIAL MUTAGENS RELATED TO3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)- FURANONE: AN EMPHASIS ON THE EFFECTOF STEPWISE REMOVAL OF CHLORINE FROM THE DICHLOROMETHYL GROUP, CHEM. RES.TOXICOL. 4(5):540-545, 1991"
244-63-3,EPA2,1,-1,"NORHARMAN",c1ccc2c(c1)[nH]c3cnccc23,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
NOCAS_M270,EPA1,1,-1,,N[C@H](CS)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
619-23-8,VITIC,1,-1,,[O-][N+](=O)c1cccc(CCl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M157,EPA1,1,-1,,CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80-54-6,VITIC,0,-1,,CC(CC=O)c1ccc(cc1)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120388-69-4,EPA1,1,-1,,O=Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58-14-0,VITIC,0,-1,"PYRIMETHA,PYRIMESUD,PYRITHTAR",CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5443-49-2,EPA1,1,-1,"ALPHABROC",Br\C(=C/c1ccccc1)\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
627-93-0,VITIC,0,-1,,COC(=O)CCCCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61996-71-2,CCRIS,0,-1,,OS(=O)(=O)Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
2465-27-2,VITIC,1,-1,"BENZOPHEN",CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4097-53-4,CCRIS,1,-1,,Oc1c(cc(cc1[N+](=O)[O-])c2ccccc2)[N+](=O)[O-],"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
65945-06-4,EPA1,1,-1,,Oc1ccc2c(ccc3c4ccccc4ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
279242-17-0,CCRIS,1,-1,,CC(C)(C)c1ccc(cc1)c2ccc(cc2)N=O,"HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001"
77094-11-2,EPA1,1,-1,,Cc1cc2ncccc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3764-01-0,EPA1,0,-1,,Clc1cc(Cl)nc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1064-48-8,EPA1,1,-1,"DR0002925",Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc3cc(c(N=Nc4ccccc4)c(O)c13)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
610-67-3,CCRIS,1,-1,,CCOc1ccccc1[N+](=O)[O-],"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
71382-44-0,CCRIS,1,-1,,N1C2C1c3cc4ccccc4cc3c5ccccc25,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
NOCAS_M159,EPA1,1,-1,,C=C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1212-29-9,VITIC,0,-1,,S=C(NC1CCCCC1)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5633-20-5,CCRIS,0,-1,"OXYBUTYNI,OXYBUTHCL",CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2,"IWATA,T, KUNIBA,S, YAMAGUCHI,K, ARIGA,F AND HIRAMATSU,Y, MUTAGENICITYTESTS ON OXYBUTYNIN HYDROCHLORIDE, YAKURI TO CHIRYO 13(11):6637-6643,1985"
106532-61-0,CCRIS,1,-1,,CCC(=O)\N=C\1/SN(C(=O)CC)c2ccc(cc12)[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
98-37-3,VITIC,0,-1,,Nc1cc(ccc1O)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2082-79-3,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
35001-52-6,CCRIS,0,-1,,CCOc1ccc(cc1NC(=O)C(=O)Nc2ccccc2CC)C(C)(C)C,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
75-17-2,EPA1,0,-1,,ON=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
773-76-2,EPA1,0,-1,"CHLOROXIN",Oc1c(Cl)cc(Cl)c2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95186-19-9,CCRIS,0,-1,"SC-36741",Nc1nc(c(CCO)c2ncnn12)c3ccccc3,"OSHIRO,Y, PIPER,CE, GARRIOTT,ML, BALWIERZ,PS, SOELTER,SG ANDROHRBACHER,E, GENETIC TOXICOLOGY STUDIES WITH A TUMOR PROMOTER, J. APPL.TOXICOL. 13(2): 91-101, 1993"
37853-59-1,VITIC,0,-1,,Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
142534-71-2,CCRIS,0,-1,,CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl,"STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243-246, 1998"
67410-22-4,EPA3,1,-1,,Nc1ccc2ccc3ccccc3c2n1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
31555-54-1,CCRIS,1,-1,,ClC(=C1OC(=O)C(=C1Cl)Cl)Cl,"SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995"
6730-83-2,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
141691-42-1,EPA1,1,-1,,Cn1c(N)nc2ccc(cc12)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1689-84-5,EPA1,0,-1,"BROMINAL",Oc1c(Br)cc(cc1Br)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
921-14-2,EPA1,1,-1,,CC(C)N(N)C(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119914-60-2,CCRIS,0,-1,"OPC-17116",CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4,"TAKAHASHI,N, SHIBAHARA,T, KANEKO,E, ITOH,T, SHIRAGIKU,T, AWOGI,T ANDSHIBUYA, T, GENOTOXICITY STUDIES OF GREPAFLOXACIN, YAKURI TO CHIRYO22(11):4567-4577, 1994"
674-82-8,CCRIS,0,-1,,C=C1CC(=O)O1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
172374-58-2,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C(=O)C)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
NOCAS_M452,EPA1,0,-1,,CCCC[C@@H](CC)COCCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M299,EPA1,1,-1,,Cn1c(ncc1[N+](=O)[O-])[C@H]2NC(CO)(CO)CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
145439-03-8,EPA1,1,-1,,CNc1ncn(C)c1C(=O)N(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1066-40-6,CCRIS,0,-1,,C[Si](C)(C)O,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
329-71-5,CCRIS,1,-1,"DR0001214",Oc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
119-90-4,VITIC,1,-1,"DIANISIDI",COc1cc(ccc1N)c2ccc(N)c(OC)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5862-77-1,EPA1,1,-1,,CCOc1ccc(N)cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
159092-68-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3ccccc3cc(c12)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
106428-28-8,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4=O)C(=O)O,"COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988"
157730-36-4,EPA1,0,-1,,Cn1c(N)nc2nc3ccncc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
581-50-0,EPA1,1,-1,,c1ccc(nc1)c2cccnc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88133-11-3,EPA1,0,-1,"BEMITRADI",CCOCCc1c(nc(N)n2ncnc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98736-51-7,CCRIS,0,-1,,COC(=O)c1ccc(CN(C)N=O)cc1,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
107759-11-5,CCRIS,1,-1,,CCOC(=O)N(N=O)C(CCC=O)c1cccnc1,"HECHT,SS AND LIN,D, COMPARATIVE MUTAGENICITY OF4-(CARBETHOXYNITROSAMINO)-4- (3-PYRIDYL)BUTANAL AND4-(CARBETHOXYNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, MODEL COMPOUNDS FORALPHA-HYDROXYLATION OF N'-NITROSONORNICOTINE, CARCINOGENESIS 7(4):611-614,1986"
486-56-6,CCRIS,0,-1,,CN1C(CCC1=O)c2cccnc2,"DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995"
14170-43-5,CCRIS,0,-1,,Nc1cc(c2cccc(c2c1)S(=O)(=O)O)S(=O)(=O)O,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
150-90-3,EPA1,0,-1,"AMINOTSUC,DR9501565,BERNAMINE,SUCCINCAL,FESUCCINA,LISUCCINA,SUCCINANA,SUCCINABI,SUCCINATE",OC(=O)CCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
634-91-3,EPA1,0,-1,,Nc1cc(Cl)c(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129927-37-3,CCRIS,0,-1,"DR9702110",CCNCC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2,"TAMURA,H, YAMASHITA,Y, KITAYAMA,E, IWAKURA,K, WATANABE,M AND SUMI,N,MUTAGENICITY STUDIES OF RCC-36, THE ACTIVE METABOLITE OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-HYDROXY-2-PHENYLACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):263-274, 1997"
106-58-1,EPA1,0,-1,,CN1CCN(C)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95933-74-7,CCRIS,1,-1,,N\C(=N/O)\c1cc(O)c(O)c(O)c1,"MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997"
124-40-3,VITIC,0,-1,"DIMEAMINE",CNC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87-83-2,VITIC,0,-1,,Cc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M44,EPA1,1,-1,,O[C@@H]1c2ccccc2c3ccc(cc13)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98114-61-5,CCRIS,1,-1,,OCCCN=N,"UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107, 1998"
75-07-0,VITIC,0,-1,"ACETALDEH",CC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
335-76-2,EPA1,0,-1,"PERFLDETE",OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93673-34-8,CCRIS,1,-1,,O1C2C1c3cc4cc5ccccc5cc4c6cccc2c36,"BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 1987"
107-19-7,VITIC,1,-1,,OCC#C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117929-13-2,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cc(cc4CCc(c1)c2c34)[N+](=O)[O-],"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
62018-89-7,EPA3,1,-1,,OCCCCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
60878-02-6,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
173216-45-0,CCRIS,1,-1,,OCC(CN=N#N)Cc1ccccc1,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
118326-90-2,CCRIS,0,-1,,Brc1ccc2C3CCCCC3C=Cc2c1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
52547-00-9,EPA1,1,-1,,Cc1cc(N)sn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
330-55-2,GENETOX,1,-1,"LINURON",CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,"CANCER RES 36:4525-4529,1976"
87009-12-9,CCRIS,1,-1,,OC(CN=N#N)CN1C=CC(=O)NC1=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
86-30-6,VITIC,0,-1,"NITROSPHA",O=NN(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33813-20-6,EPA1,0,-1,,S=C1SSC2=NCCN12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M347,EPA1,0,-1,,COC(=O)[C@H]([C@H]1CCCCN1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18458-01-0,CCRIS,1,-1,,Cc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
105-60-2,VITIC,0,-1,"CAPROLACT",O=C1CCCCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76180-96-6,EPA1,1,-1,,Cn1c(N)nc2c3cccnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M16,EPA1,1,-1,,C[C@@H](O)CN(C)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91254-96-5,CCRIS,1,-1,,Oc1cc2cccc3ccc4c(ccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
115085-17-1,CCRIS,1,-1,,O1C=CC=Cc2c1c3cc4ccccc4cc3c5ccccc25,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
82789-18-2,CCRIS,0,-1,,OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
91575-29-0,EPA1,1,-1,,CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)c(Cl)c2)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84987-77-9,EPA1,1,-1,,ClCCOC\C(=C/Cl)\Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1204-60-0,EPA1,0,-1,,O=Cc1cccc(c1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104535-31-1,CCRIS,0,-1,,CC(O)Cc1cc(N)cc(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
23564-05-8,EPA1,1,-1,"THIOPHAME",COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-59-8,CCRIS,0,-1,"MEMALONAT",COC(=O)CC(=O)OC,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION   CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING   CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF   THE INDUSTRIAL SAFETY AND HEALTH LAW, (SUPPL. 2),2000"
95-85-2,EPA1,1,-1,,Nc1cc(Cl)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
29927-08-0,VITIC,1,-1,,Cc1cc2nc(N)sc2cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
65002-17-7,CCRIS,0,-1,"THIOBUTAR",CC(C)(S)C(=O)NC(CS)C(=O)O,"MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985"
194-69-4,EPA1,1,-1,,c1ccc2c(c1)ccc3c2ccc4ccc5ccccc5c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-28-3,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
92180-79-5,EPA1,1,-1,,Cc1nc2ccc3c(nc(N)n3C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-74-4,VITIC,0,-1,,Nc1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109-97-7,EPA1,0,-1,,c1cc[nH]c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2314-97-8,CCRIS,1,-1,,FC(F)(F)I,"DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMURIUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997"
161697-03-6,EPA1,1,-1,,Cc1nc2ccc(N)c(C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2940-63-8,EPA1,0,-1,,COC1=CC(=O)C(=O)C(=C1)C(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59229-75-3,CCRIS,1,-1,,Cc1c(N)cc(cc1N)[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
68107-25-5,EPA3,1,-1,,C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@]3(C)[C@H](O)C[C@H](O)C[C@H]13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
78415-72-2,EPA1,0,-1,"MILRINONE",Cc1nc(O)c(cc1c2ccncc2)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75321-20-9,EPA1,1,-1,,[O-][N+](=O)c1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
65734-38-5,EPA1,1,-1,,CC(=O)NNc1ccc(CO)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2234-13-1,VITIC,0,-1,,Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105708-67-6,CCRIS,1,-1,,CC(=O)OC1Cc2cc3cccc4ccc5ccc1c2c5c34,"ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTERACT. 58(3):253-275,1986"
6637-88-3,EPA1,1,-1,,Cc1cc(c(N)c(N=Nc2ccc(cc2C)c3ccc(N=Nc4ccc(O)c(c4)C(=O)O)c(C)c3)c1N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-16-3,CCRIS,1,-1,,NNc1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
NOCAS_M397,EPA1,0,-1,,CC[C@@H](C)[C@H](C)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19866-61-6,CCRIS,0,-1,,[O-][n+]1cc2cccnc2cn1,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
63390-12-5,EPA1,1,-1,,Nc1ccc(cc1Cl)c2cc(Cl)c(N)c(Cl)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142044-38-0,CCRIS,0,-1,,[O-][n+]1cccc2C3OC3C=Cc12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
156-59-2,VITIC,0,-1,,Cl\C=C/Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
621-42-1,VITIC,0,-1,"ACAMPHEN3",CC(=O)Nc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24305-27-9,CCRIS,0,-1,,NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
60877-92-1,CCRIS,1,-1,,Oc1ccc(\C=N\c2snc3ccccc23)cc1,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
31125-05-0,CCRIS,1,-1,,CC(=O)c1ccc(cc1)N=O,"GUPTA,RL, SINGH,M AND JUNEJA,TR, MUTAGENICITY OF CERTAIN PARASUBSTITUTED NITROSOBENZENES - A STRUCTURE ACTIVITY RELATIONSHIP, INDIAN J. EXP.BIOL. 25(7):445-449, 1987"
NOCAS_M280,EPA1,1,-1,,CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
80-15-9,VITIC,1,-1,"CUMENHPER",CC(C)(OO)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
82-33-7,EPA1,1,-1,,Nc1ccc(N)c2C(=O)c3c(cccc3[N+](=O)[O-])C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
139-13-9,VITIC,0,-1,"BINATRIGL,FENITRTAC,DR9506050,NITRILOTR",OC(=O)CN(CC(=O)O)CC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
303-98-0,CCRIS,0,-1,"UBIDECARE",COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C,"IKEDA,K SUZUKI,Y AND YOSHIMURA,I, MUTAGENICITY OF COENZYME Q10, J.NUTR. SCI. VITAMINOL. 51(1):45-47, 2004."
9003-53-6,EPA3,0,-1,,C[C@H](CCc1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
119631-01-5,EPA1,1,-1,,Cc1ccc2nc3cc(C)c(N)cc3nc2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67-68-5,VITIC,0,-1,"DIMESULFO",CS(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
613-93-4,VITIC,0,-1,,CNC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3570-75-0,CCRIS,1,-1,"NIFURTHIA",[O-][N+](=O)c1oc(cc1)c2csc(NNC=O)n2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
110-71-4,VITIC,1,-1,,COCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78448-09-6,EPA1,1,-1,,Oc1cccc2c1ccc3[nH]c4ccc5ccccc5c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
812-00-0,VITIC,0,-1,,COP(=O)(O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-86-4,VITIC,0,-1,"BUACETATE",CCCCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2227-17-0,CCRIS,1,-1,,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
88598-57-6,EPA1,1,-1,,[O-][N+](=O)c1ccc2ccc3c4CCCCc4cc5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
530-78-9,EPA1,0,-1,"FLUFENAAL,FLUFENAMA",OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
824-94-2,EPA1,0,-1,,COc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
632-21-3,EPA1,1,-1,,ClC(Cl)C(=O)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109897-80-5,CCRIS,0,-1,,OC1C(O)c2cc3ccc(cc3cc2CC1=O)[N+](=O)[O-],"FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986"
NOCAS_M112,EPA1,1,-1,,CC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146177-62-0,EPA1,1,-1,,Cc1nc2c(C)c(C)c3c(nc(N)n3C)c2nc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16783-47-4,VITIC,1,-1,,C=CN=Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M328,EPA1,0,-1,,CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55804-66-5,EPA1,0,-1,,CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20426-12-4,CCRIS,0,-1,"DR9800115",Oc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
35144-55-9,CCRIS,0,-1,,OC(=O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,"RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 1984"
533-73-3,EPA1,1,-1,,Oc1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
123-39-7,VITIC,0,-1,"MEFORMAMI",CNC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
163275-60-3,CCRIS,1,-1,,Fc1cccc2c1ccc3cccnc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
52278-77-0,CCRIS,0,-1,,NC1=NC(=O)N(C=C1O)C2CC(O)C(CO)O2,"ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998"
102791-34-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3cccc4C(=O)Oc1c2c34,"EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986"
142713-67-5,CCRIS,0,-1,,CC(NCc1ccccc1)C(=O)NCc2ccccc2,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
83-26-1,VITIC,0,-1,"PINDONE",CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99-51-4,VITIC,1,-1,,Cc1ccc(cc1C)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4803-27-4,GENETOX,1,-1,"ANTRAMYCI",Cc1ccc2C(=O)N3C=C(CC3C(O)Nc2c1O)\C=C\C(=O)N,"PROC NATL ACAD SCI USA 70:782-786,1973"
NOCAS_M451,EPA1,0,-1,,COC(=C1[C@H](C(=C(C)N=C1C)C(=O)OCC(=O)C)c2ccccc2[N+](=O)[O-])O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110004-65-4,CCRIS,1,-1,,CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
606-31-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(c1C=O)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88488-97-5,EPA1,1,-1,,Oc1ccc2c(c1)c3ccccc3c4cc5ccccc5cc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60032-80-6,EPA1,1,-1,,C1CCc2c(C1)cc3c4ccccc4cc5c6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117549-85-6,CCRIS,0,-1,,N\C(=N/OC1OC(C(O)C(O)C1O)C(=O)O)\c2ccccc2,"CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3):319-326,2000"
66357-59-3,EPA1,0,-1,"RANTBICIT",CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
118745-15-6,EPA1,1,-1,,O=Nc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-79-3,VITIC,0,-1,,OC(=O)c1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
83435-67-0,EPA1,0,-1,"DELAPRIL,CV-3317",CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13177-31-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c3cccc4cccc(c12)c34,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
39720-27-9,EPA1,1,-1,,CC(=O)Oc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
315-30-0,VITIC,0,-1,"ALLOPURIN",Oc1[nH]cnc2nncc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-55-6,VITIC,1,-1,"AMINOPHEO",Nc1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26541-51-5,EPA2,1,-1,,O=NN1CCSCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
1838-94-4,CCRIS,0,-1,,CC1(CO1)C=C,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
33448-26-9,EPA1,1,-1,,CNC1Cc2cccc3cccc(C1)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75586-69-5,EPA1,1,-1,,C[n+]1c2ccccc2cc3cc(N)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84498-34-0,EPA1,0,-1,,Oc1cc2ccccc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91897-48-2,EPA1,1,-1,,CN1CC(=C[C@@H]2[C@H]1Cc3cn(CC=C)c4cccc2c34)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4261-14-7,EPA1,1,-1,"BZADENINE",Nc1ncnc2c1ncn2Cc3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25834-80-4,VITIC,1,-1,,Nc1ccc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
542-56-3,VITIC,1,-1,"IBUNITRIT",CC(C)CON=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106871-13-0,EPA1,1,-1,,Cc1ccc(cc1N(CCCl)CCCl)C(O)(P(=O)(O)O)P(=O)(O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7492-66-2,EPA3,0,-1,,CCOC(OCC)\C=C(\C)/CCC=C(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
94-58-6,EPA2,0,-1,,CCCc1ccc2OCOc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
93957-55-2,EPA1,0,-1,,CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53340-16-2,EPA1,1,-1,"DR9800521",CC[N+](=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)CC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2243-61-0,VITIC,1,-1,,Nc1ccc(N)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
20589-85-9,CCRIS,1,-1,,Cl\C=C(/Cl)\C(Cl)Cl,"NESTMANN,ER, LEE,EGH, MATULA,TI, DOUGLAS,GR AND MUELLER,JC,MUTAGENICITY OF CONSTITUENTS IDENTIFIED IN PULP AND PAPER MILL EFFLUENTS USINGTHE SALMONELLA/MAMMALIAN-MICROSOME ASSAY, MUTAT. RES. 79:203-212,1980"
637-07-0,EPA1,0,-1,"CLOFIBRAT",CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54749-90-5,EPA2,1,-1,,OCC(O)C(O)C(O)C(NC(=O)N(CCCl)N=O)C=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
20324-66-7,CCRIS,1,-1,,Cc1cc(O)c2C(=O)c3c(O)cc(O)c(O)c3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
108-46-3,VITIC,0,-1,"RESORCINO",Oc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17526-24-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54827-17-7,VITIC,0,-1,,Cc1cc(cc(C)c1N)c2cc(C)c(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
85-33-6,EPA1,1,-1,"LACTAROVI",CC(=C)c1ccc(C)c2ccc(C=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
144425-09-2,CCRIS,1,-1,,COc1ccc2cc(c3C=CC(=O)Oc3c2c1)[N+](=O)[O-],"SCHIMMER,O AND DREWELLO,U, 9-METHOXYTARIACURIPYRONE, A NATURALLYOCCURRING NITRO-AROMATIC COMPOUND WITH STRONG MUTAGENICITY IN SALMONELLATYPHIMURIUM, MUTAGENESIS 9(6):547-551, 1994"
109237-00-5,CCRIS,0,-1,,CC(=O)C1=CCC2C3=CCC4=CC(O)C(O)CC4(C)C3CC(O)C12C,"DUH,CY, KINGHORN,AD AND PEZZUTO,JM, CELL-CYCLE SPECIFIC CYTOTOXICITYMEDIATED BY STIZOPHYLLIN(2ALPHA,3BETA,12BETA-TRIHYDROXYPREGNA-4,7,16-TRIEN-20-ONE), A NOVELELECTROPHILIC PREGNANE ISOLATED FROM STIZOPHYLLUM RIPARIUM, CHEM.-BIOL.INTERACT. 80(1):43-56, 1991"
50-30-6,VITIC,0,-1,,OC(=O)c1c(Cl)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118995-84-9,CCRIS,0,-1,,CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
556-08-1,VITIC,0,-1,"ACEDOBEN,DEANOACDB",CC(=O)Nc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78-11-5,EPA2,0,-1,"PENTAERTN",[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
699-18-3,CCRIS,0,-1,,[O-][N+](=O)\C=C\c1occc1,"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
2880-58-2,EPA1,0,-1,,COC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115459-65-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)C(=O)OC[C@H]2CO2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55936-77-1,EPA3,1,-1,,CN(OC(=O)C)c1ccc(cc1)N=Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
17627-75-7,CCRIS,0,-1,,COc1ccc(\C=C\C)c(OC)c1,"RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988"
199536-65-7,CCRIS,1,-1,,ClC1=C(CBr)COC1=O,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
116530-07-5,CCRIS,1,-1,,Cc1cccc2ccc(cc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
NOCAS_M172,EPA1,1,-1,,O[C@@H]1CCO[P@](=O)(N1)N(CCCl)CCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
931-97-5,VITIC,0,-1,,OC1(CCCCC1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69839-83-4,EPA1,1,-1,"DIDOX,VF-147",ONC(=O)c1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5845-67-0,CCRIS,0,-1,"CYCLEUGLY",CC(C)CC1NC(=O)CNC1=O,"ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986"
103-30-0,VITIC,0,-1,,C(=C\c1ccccc1)/c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
51857-25-1,CCRIS,1,-1,,Cc1c(cc(cc1[N+](=O)[O-])N=[N+]([O-])c2cc(c(C)c(c2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
136112-70-4,CCRIS,1,-1,,Nc1nc(nc2c1ncn2c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
608-71-9,VITIC,0,-1,,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57018-52-7,EPA3,1,-1,,C[C@@H](O)COC(C)(C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
50-76-0,EPA1,0,-1,,CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC5=O)C(C)C)c4N=C23)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20917-49-1,EPA2,1,-1,,O=NN1CCCCCCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
80-09-1,EPA1,0,-1,,Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3237-50-1,VITIC,0,-1,,OC1(O)C(=O)NC(=O)NC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
53716-49-7,CCRIS,0,-1,"CARPROFEN",CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc23,"KADOTANI,S, ARISAWA,M AND MARUYAMA,HB, MUTAGENICITY EXAMINATION OFSEVERAL NON- STEROIDAL ANTI-INFLAMMATORY DRUGS IN BACTERIAL SYSTEMS, MUTAT. RES.138(2-3): 133-136, 1984"
NOCAS_M557,EPA1,0,-1,,CC[C@@H](CO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
116505-53-4,CCRIS,1,-1,,OC(=O)CCCc1ccc(NCCCl)cc1,"FERGUSON,LR, PALMER,BD AND DENNY,WA, MICROBIAL MUTAGENICITY OFCHLORAMBUCIL, ITS HALF-MUSTARD AND MITOMYCIN C. A MODIFIED SCREENING STRATEGYFOR GENETIC TOXICOLOGY OF BIS-ALKYLATING ANTI-TUMOUR DRUGS, ANTI-CANCER DRUGDES. 3(1): 67-76, 1988"
106-43-4,VITIC,0,-1,,Cc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15826-37-6,EPA1,0,-1,"CROMOLYNN,CROMOLYN",OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
191861-19-5,CCRIS,1,-1,,Fc1cc2cccnc2c3ncccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
235760-37-9,VITIC,1,-1,,Cc1cc(C)c2nsnc2c1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105361-85-1,CCRIS,0,-1,,ONc1cccc(c1)c2ccccc2,"IOANNIDES,C, LEWIS,DFV, TRINICK,J, NEVILLE,S, SERTKAYA,NN, KAJBAF,MAND GORROD,JW, A RATIONALE FOR THE NON-MUTAGENICITY OF 2- AND 3-AMINOBIPHENYLS,CARCINOGENESIS 10(8):1403-1407, 1989"
81-16-3,VITIC,1,-1,,Nc1ccc2ccccc2c1S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15307-79-6,EPA1,0,-1,"DICLOFENC,DICLOFDEA,DICLOFDIE,DICLDIOLA,DICLHOETP,DICLOFENK,DICLOFENA",OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133-32-4,EPA1,0,-1,"INDOLEBUT",OC(=O)CCCc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106589-49-5,EPA1,1,-1,,C1Cc2ccc3nc4ccc5ccccc5c4cc3c2C=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91254-93-2,CCRIS,1,-1,,Oc1cc2c(ccc3ccc4cccc1c4c23)[N+](=O)[O-],"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
88-06-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
534-22-5,VITIC,0,-1,,Cc1occc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
124-02-7,VITIC,0,-1,,C=CCNCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
534-52-1,CCRIS,0,-1,"DNOC",Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, VIGAGNI,F, MAFFEI,F, MOROTTI,M, COLACCI,A, PEROCCO,P,GRILLI,S AND CANTELLI-FORTI,G, GENETIC SAFETY EVALUATION OF PESTICIDES INDIFFERENT SHORT-TERM TESTS, MUTAT. RES. 321(4):219-228, 1994"
10396-68-6,CCRIS,0,-1,,OC1COC(Nc2ccc(cc2)C(=O)O)C(O)C1O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
129833-03-0,CCRIS,0,-1,,CC(=O)C1(C)OC12C(=O)C=Cc3ccccc23,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
16354-52-2,EPA1,0,-1,,CCc1c2ccccc2c(CC)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1072-83-9,EPA1,1,-1,"ACPYRROL2",CC(=O)c1ccc[nH]1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17626-02-7,CCRIS,1,-1,,COc1cc(N)c(OC)cc1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
262-20-4,VITIC,0,-1,,O1c2ccccc2Sc3ccccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
257948-44-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
7213-59-4,EPA3,1,-1,,COc1cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c(O)c1O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1121-55-7,CCRIS,0,-1,,C=Cc1cccnc1,"BRUNNEMANN,KD, RIVENSON,A, CHENG,SC, SAA,V AND HOFFMANN,D, A STUDY OFTOBACCO CARCINOGENESIS XLVII. BIOASSAYS OF VINYLPYRIDINES FOR GENOTOXICITY ANDFOR TUMORIGENICITY IN A/J MICE, CANCER LETT. 65(2):107-113, 1992"
113-98-4,EPA3,0,-1,,CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1606-67-3,EPA1,1,-1,,Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5323-95-5,EPA1,0,-1,,CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67616-44-8,CCRIS,1,-1,,OCCSN=O,"CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986"
3844-63-1,EPA3,1,-1,,O=NN1CCNC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
41340-25-4,CCRIS,0,-1,"ETODOLAC",CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12,"IWAKURA,K, TAMURA,H, KITAYAMA,E, HAMASU,Y, NAGASAWA,H, SUMI,N ANDNOMURA,A, MUTAGENICITY STUDIES OF ETODOLAC. (1). REVERSE MUTATION TEST ONBACTERIA, OYO YAKURI 40(6):723-726, 1990"
590-21-6,CCRIS,1,-1,,C\C=C\Cl,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
573-58-0,EPA1,1,-1,"CONGORED",Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M253,EPA1,1,-1,,[O-][N+](=O)c1ccc(OC[C@H]2CO2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
239-35-0,EPA1,1,-1,,c1ccc2c(c1)ccc3c4ccccc4sc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6358-23-2,VITIC,1,-1,,Oc1ccccc1Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61695-74-7,EPA3,1,-1,,C1O[C@@H]1c2ccc3ccc4cccc5ccc2c3c45,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
79-46-9,EPA2,1,-1,"NITROPR-2",CC(C)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
1319-69-3,CCRIS,0,-1,"GLYCEROCA,GLYCEROFE,GLYCEROMG,GLYCEROMN,GLYCERPHO,GLYCEROPH",OCC(O)COP(=O)(O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
1401-55-4,CCRIS,0,-1,,Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3)C(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7,"WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998"
55-18-5,VITIC,1,-1,"NITROSODI",CCN(CC)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-19-6,VITIC,1,-1,"DR9510451",CC(=O)c1ccc(cc1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69866-21-3,CCRIS,0,-1,"CC-1065",COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c4c(O)c(OC)c6[nH]c(cc56)C(=O)N7CC8CC89C7=CC(=O)c%10[nH]cc(C)c9%10)C(=O)N,"HARBACH,PR, TRZOS,RJ, MAZUREK,JH, ZIMMER,DM, PETZOLD,GL AND BHUYAN,BK,GENOTOXICITY OF THE ANTITUMOR ANTIBIOTIC CC-1065, MUTAGENESIS 1(6):407-410,1986"
128753-82-2,CCRIS,1,-1,,COC12OOC1(C)Oc3ccccc23,"ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES,LIEBIGS ANN.CHEM. (1):33-40, 1991"
2208-41-5,EPA1,0,-1,"OHMELATO6",COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39482-21-8,CCRIS,1,-1,,C[Si](C)(C)CN(N=O)C(=O)N,"HAKURA,A, KOHDA,K AND KAWAZOE,Y, STUDIES ON CHEMICAL CARCINOGENS ANDMUTAGENS. XXXIX. MUTAGENIC N-TRIMETHYLSILYLMETHYL-N-NITROSOUREA AS A BIOLOGICALALKYLATING AGENT EQUIVALENT TO N-METHYL-N-NITROSOUREA (MNU), MUTAT. RES.157(1):87-93, 1985"
51483-40-0,EPA1,1,-1,,ClC(CBr)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
620-89-3,CCRIS,1,-1,,Cc1ccc(Nc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992"
NOCAS_M555,EPA1,0,-1,,CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134-03-2,EPA1,0,-1,"ASCORBATE,ASCORBBIS,ASCORBACA,FE2ASCORB,MAGNESACS,ASCORBAMN,ASCORBATK,ASCORBANA",OC[C@H](O)[C@H]1OC(=C(O)C1=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M27,EPA1,1,-1,,O[C@H]1C=C2c3ccc4ccccc4c3c5cccc([C@@H]1O)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55738-54-0,EPA2,1,-1,,CN(C)CNc1oc(\C=C\c2oc(cc2)[N+](=O)[O-])nn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
57-57-8,VITIC,1,-1,"PROPIOLAC",O=C1CCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
65-45-2,VITIC,0,-1,"SALICYLAM",NC(=O)c1ccccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
15104-03-7,EPA3,1,-1,,CC1CCN(CC1)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
18715-54-3,CCRIS,1,-1,,C[Si](C)(CCCOCC1CO1)c2ccc(cc2)[Si](C)(C)CCCOCC3CO3,"SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002"
NOCAS_M205,EPA1,1,-1,,CC(C)(C)OC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-75-8,EPA1,1,-1,,ClC(=O)c1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-67-9,EPA3,1,-1,"DR0003885",Cc1ccc(O)c(C)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6098-44-8,EPA1,1,-1,,CC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2432-99-7,VITIC,0,-1,,NCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
689-98-5,CCRIS,1,-1,"DR9602185",NCCCl,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
1127-45-3,CCRIS,0,-1,,Oc1cccc2ccc[n+]([O-])c12,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
26227-73-6,EPA3,1,-1,,CCCCc1ccc(cc1)\N=C/c2ccc(OC)cc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
83-67-0,VITIC,0,-1,"THEOBSANA,THEOBROMI,THEOBSACA",CN1C(=O)NC(=O)c2c1ncn2C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
19213-09-3,CCRIS,0,-1,"DEETBUCET",CC(O)CC(=O)Nc1ccc(O)cc1,"NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION"
62-23-7,CCRIS,1,-1,"JM-290,NITROBEZP",OC(=O)c1ccc(cc1)[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
5711-16-0,CCRIS,0,-1,,CC1CC23CCC4C(C)(CCCC4(C)C(=O)O)C2CCC1(O)C3,"PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985"
765-87-7,EPA1,1,-1,"CYCLOHE12",O=C1CCCCC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6728-26-3,CCRIS,1,-1,"DR9604934",CCC\C=C\C=O,"EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVIRON. MOL. MUTAGEN.19(4):338-345, 1992"
158729-25-0,CCRIS,0,-1,,[O-][N+](=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
565-64-0,CCRIS,0,-1,,OC(=O)C(Cl)CCl,"WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996"
107-02-8,EPA1,1,-1,"ACROLEIN",C=CC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
146795-43-9,CCRIS,1,-1,,[O-][N+](=O)c1cc(cs1)C(=O)Nc2ccccc2Br,"HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993"
137-66-6,CCRIS,0,-1,"ISOASCPAL",CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=C(O)C1=O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
107793-72-6,CCRIS,0,-1,"IOXILAN",CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,"MISHIMA,M, HORIUCHI,K, FUKUDA,T, HASEGAWA,T AND INOUE,M, A REVERSEMUTATION TEST OF IOXILAN IN BACTERIA, YAKURI TO CHIRYO 21(SUPPL. 6):S1571-S1574,1993"
68641-49-6,EPA1,1,-1,,ClP(=O)(N1CCOC1=O)N2CCOC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62674-12-8,EPA1,1,-1,,ClC1=C(Cl)C(=O)OC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71721-78-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1,"DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986"
98640-41-6,CCRIS,0,-1,,NC(CSC(F)(F)C(F)(F)C(F)F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
7700-17-6,EPA3,0,-1,,COP(=O)(OC)O\C(=C/C(=O)O[C@@H](C)c1ccccc1)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
611-13-2,EPA1,0,-1,,COC(=O)c1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
623-05-2,EPA1,0,-1,"DR9600341",OCc1ccc(O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M542,EPA1,0,-1,,CCCC[C@@H](CC)COP(=O)(Oc1ccccc1)Oc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1148-79-4,EPA1,1,-1,,c1ccc(nc1)c2cccc(n2)c3ccccn3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93535-04-7,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(Cl)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-57-7,EPA1,0,-1,,CS(=O)(=O)c1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-26-8,VITIC,0,-1,"PYRIDOSTG,PYRIDOSTI",CN(C)C(=O)Oc1ccc[n+](C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
500-38-9,CCRIS,0,-1,"NORDIHGUA",CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
195-27-7,CCRIS,0,-1,,c1ccc2c(c1)ncc3cnc4ccccc4c23,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
107-13-1,VITIC,1,-1,"ACRYLONIT",C=CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
22769-68-2,CCRIS,0,-1,"DR9604502",COC(=O)Nc1nc2cc(O)ccc2[nH]1,"SARRIF,AM, ARCE,GT, KRAHN,DF, O'NEIL,RM AND REYNOLDS,VL, EVALUATION OFCARBENDAZIM FOR GENE MUTATIONS IN THE SALMONELLA/AMES PLATE-INCORPORATION ASSAY:THE ROLE OF AMINOPHENAZINE IMPURITIES, MUTAT. RES. 321(1-2):43-56,1994"
3414-62-8,EPA1,1,-1,,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NO)ncnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2481-94-9,EPA1,0,-1,,CCN(CC)c1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-28-9,EPA3,0,-1,,CCOCCOC(=O)\C=C/c1ccc(OC)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
934-32-7,EPA3,0,-1,"DR0005832",Nc1nc2ccccc2[nH]1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
73-22-3,EPA3,0,-1,,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6367-36-8,CCRIS,1,-1,,CC(C)(C)OC(=O)CN=N#N,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
3442-62-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2nc3ccccc3nc2c1,"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
3694-52-8,CCRIS,1,-1,,Nc1cccc(c1N)[N+](=O)[O-],"CHUNG,KT, MURDOCK,CA, ZHOU,Y, STEVENS,SE, LI,YS, WEI,CI, FERNANDO,SYAND CHOU,MW, EFFECTS OF THE NITRO GROUP ON THE MUTAGENICITY AND TOXICITY OF SOMEBENZAMINES, ENVIRON. MOL. MUTAGEN. 27(1):67-74, 1996"
99240-66-1,CCRIS,1,-1,,CCN(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
NOCAS_M303,EPA1,1,-1,,C[C@H](I)[C@@H]1OC[C@@H](CO)O1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133591-33-0,EPA1,1,-1,,Cc1cc(c(C)c2c3ccccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105579-74-6,CCRIS,1,-1,,Oc1ccc2C3C4OC4C(=O)c5c(O)ccc(C6C7OC7C(=O)c1c26)c35,"STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986"
142-09-6,VITIC,0,-1,,CCCCCCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
61439-60-9,VITIC,1,-1,,CS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5956-39-8,CCRIS,0,-1,"EPIPOLYGO",CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
106-40-1,VITIC,0,-1,,Nc1ccc(Br)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1718-34-9,EPA3,1,-1,"ALIZARIYR",OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
160543-16-8,CCRIS,0,-1,,Cc1ccc2nc3c4ccccc4C(O)C(O)c3c(C)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
2642-98-0,EPA1,1,-1,"CHRYSENAM",Nc1cc2c3ccccc3ccc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131229-64-6,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(cc1)[N+](=O)[O-],"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
75005-80-0,CCRIS,0,-1,,NC(CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O,"VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FORMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988"
109-06-8,EPA1,0,-1,"PICOLINAL,DR9604326",Cc1ccccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-27-2,CCRIS,0,-1,,Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
31566-31-1,VITIC,0,-1,"MONOSTEAR",CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105650-23-5,EPA1,1,-1,,Cn1c(N)nc2ncc(cc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7230-71-9,EPA1,1,-1,,Cc1ccc2cc3ccc4ccccc4c3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1119-48-8,CCRIS,0,-1,,CNCCCC(=O)O,"WELLS,DA, THOMAS,HF AND DIGENIS,GA, MUTAGENICITY AND CYTOTOXICITY OFN-METHYL-2-PYRROLIDINONE AND 4-(METHYLAMINO)BUTANOIC ACID IN THESALMONELLA/MICROSOME ASSAY, J. APPL. TOXICOL. 8(2):135-139, 1988"
14371-10-9,EPA3,1,-1,,O=C\C=C/c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
56-23-5,VITIC,0,-1,"TETRA",ClC(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
104-54-1,CCRIS,0,-1,"CINNAMALC",OC\C=C\c1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
96-48-0,VITIC,0,-1,"BUTYROLAC",O=C1CCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
66291-31-4,EPA1,0,-1,,Cc1ccc2ccc3ccccc3c2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42200-33-9,CCRIS,0,-1,,CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
133762-84-2,CCRIS,1,-1,,COC1=NC(=O)N(CC(O)CN=N#N)C=C1C,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
598-57-2,CCRIS,0,-1,,CN[N+](=O)[O-],"FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL. EFF. RELEVANCE HUM.CANCER):491-497, 1984"
2520-60-7,VITIC,0,-1,,CC(=CCC1CCCC1=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
225366-91-6,CCRIS,1,-1,,Fc1ccc2ncccc2c1F,"KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999"
6201-87-2,VITIC,0,-1,,Nc1cc(C(=O)O)c(O)c(c1)S(=O)(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
80-05-7,VITIC,0,-1,"BISPHENOA",CC(C)(c1ccc(O)cc1)c2ccc(O)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
71711-58-5,EPA1,1,-1,,Cc1c(C)c2c(N)c3ccccc3nc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53527-28-9,CCRIS,0,-1,,CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C4CC=C(C=O)C(C=O)C14C,"STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987"
4332-51-8,EPA1,1,-1,,ClCCSCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68395-77-7,EPA1,1,-1,,Cc1cc(C)cc(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155014-05-4,CCRIS,1,-1,,Nc1cccc2ncc(F)cc12,"SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993"
125486-24-0,EPA1,1,-1,,CCN(CCCl)c1ccc(CCCNc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-91-8,VITIC,0,-1,"MORPHOLIN",C1COCCN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
6756-41-8,EPA1,0,-1,,Cc1ccc(cc1)N=Nc2c(O)ccc3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113202-71-4,CCRIS,1,-1,,O=Nc1cc2c3ccccc3ccc2c4ccccc14,"EL-BAYOUMY,K, DELCLOS,KB, HEFLICH,RH, WALKER,R, SHIUE,GH AND HECHT,SS,MUTAGENICITY, METABOLISM AND DNA ADDUCT FORMATION OF 6-NITROCHRYSENE INSALMONELLA TYPHIMURIUM, MUTAGENESIS 4(3):235-240, 1989"
551-06-4,VITIC,1,-1,"NAPHISOTH",S=C=Nc1cccc2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109032-48-6,CCRIS,1,-1,,CNC(=O)Oc1cc2ccccc2c3ccccc13,"NARBONNE,JF, CASSAND,P, ALZIEU,P, GROLIER,P, MRLINA,G AND CALMON,JP,STRUCTURE-ACTIVITY RELATIONSHIPS OF THE N-METHYLCARBAMATE SERIES IN SALMONELLATYPHIMURIUM, MUTAT. RES. 191(1):21-27, 1987"
517-28-2,EPA1,0,-1,,Oc1cc2C[C@@]3(O)COc4c(O)c(O)ccc4[C@@H]3c2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
215-58-7,EPA1,1,-1,,c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-62-8,CCRIS,0,-1,,ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
6673-35-4,CCRIS,0,-1,"PRACTOLOL,PRACTOHCL",CC(C)NCC(O)COc1ccc(NC(=O)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
1985-51-9,EPA1,0,-1,,CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125761-28-6,CCRIS,1,-1,,CC(=O)OC1C(O)C(OC(=O)\C=C\c2ccc(O)cc2)C(CO)OC1OC34CC(C)(C)C(=O)C3C(C)(O)C5(CC5)C(=C4)C,"NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPENES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989"
90-65-3,GENETOX,1,-1,,CO\C(=C/C(=O)O)\C(=O)C(=C)C,"MUTAT RES 31:347-364,1975"
110336-19-1,CCRIS,0,-1,,O=C1CCc2ccc3ccc4ccccc4c3c12,"MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996"
142-96-1,VITIC,0,-1,,CCCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63885-23-4,CCRIS,1,-1,,CCNC(=N)N(N=O)[N+](=O)[O-],"YAMADA,M, MATSUI,K, SOFUNI,T AND NOHMI,T, NEW TESTER STRAINS OFSALMONELLA TYPHIMURIUM LACKING O6-METHYLTRANSFERASES AND HIGHLY SENSITIVE TOMUTAGENIC ALKYLATING AGENTS, MUTAT. RES. 381(1):15-24, 1997"
161697-02-5,EPA1,1,-1,,CNc1ccc2ncc(nc2c1C)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78-51-3,VITIC,0,-1,,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58-08-2,VITIC,0,-1,"CAFFEINE,CAFFEINHI,CAFNABENZ,DR9504023,CAFFEINSA,CAFFEINCI,CAFNAPHNA",CN1C(=O)N(C)c2ncn(C)c2C1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3175-89-1,CCRIS,1,-1,,CN1CCc2cc3OCOc3c4c5ccccc5C(O)C1c24,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
115-11-7,VITIC,0,-1,,CC(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
129833-00-7,CCRIS,1,-1,,CC1=CC(=O)Oc2c3OC4(C)OOC4(C)c3ccc12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
104-88-1,VITIC,0,-1,,Clc1ccc(C=O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
35300-54-0,EPA1,1,-1,,CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142713-66-4,CCRIS,0,-1,,CC(Br)C(=O)NC(C)(C)C,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
80-78-4,CCRIS,0,1,,CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)N2C1,"FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CHEM. TOXICOL.30(8):689-694, 1992"
188970-84-5,CCRIS,1,-1,,Oc1cccc2c1ccc3[nH]c4cc(c5ccccc5c4c23)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
74339-98-3,CCRIS,1,-1,,OC1C=Cc2c(cc3c4ccccc4cc5c6ccccc6c2c35)C1O,"MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E]FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984"
56892-30-9,EPA3,1,-1,,Oc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99520-67-9,CCRIS,0,-1,,Oc1c2c3ccccc3c4ccc5ccc6cccc1c6c5c24,"RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985"
110963-29-6,CCRIS,1,-1,,NNC(=O)c1[nH]c2ccccc2c1N,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
138154-39-9,CCRIS,1,-1,"DR9602740",CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23,"BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996"
17928-28-8,VITIC,0,-1,,C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
56548-64-2,CCRIS,1,-1,,CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2c(Br)cc(cc2[N+](=O)[O-])[N+](=O)[O-],"UMBUZEIRO,GDA FREEMAN,H WARREN,SH KUMMROW,F AND CLAXTON,LD,MUTAGENICITY EVALUATION OF THE COMMERICAL PRODUCT CI DISPERSE BLUE 291 USINGDIFFFERENT PROTOCOLS OF THE SALMONELLA ASSAY, FOOD CHEM. TOXICOL. 43(1):49-56,2004"
2270-40-8,CCRIS,0,-1,,CC(=O)OCC12CCC(=CC1OC3C(O)C(OC(=O)C)C2(C)C34CO4)C,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
33237-74-0,EPA1,0,-1,"APRINDINE,APRINDHCL",CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56-72-4,VITIC,0,-1,"COUMAFOS",CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-94-3,VITIC,0,-1,,Clc1cc(Cl)c(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4539-51-9,EPA1,1,-1,,Nc1ccc2c(c1)[nH]c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7177-48-2,EPA3,0,-1,,CC1(C)S[C@@H]2[C@@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
141511-31-1,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(ccc3cc4c(ccc5ccccc45)cc23)c1,"YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45-52, 1992"
7437-61-8,CCRIS,0,-1,,CC(=C)C1CO1,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
74011-58-8,EPA1,1,-1,"ENOXACIN",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
479-79-8,CCRIS,0,-1,,O=C1c2ccccc2c3ccc4ccccc4c13,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
470-82-6,EPA1,0,-1,,C[C@@]12CC[C@@H](CC1)C(C)(C)O2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97-77-8,VITIC,0,-1,"DISULFIRA",CCN(CC)C(=S)SSC(=S)N(CC)CC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1622-62-4,CCRIS,1,-1,"FLUNITRAZ",CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-],"STAIANO,N, BELISARIO,MA, DELLA MORTE,R, FARINA,C, REMONDELLI,P ANDMUSCETTOLA,G, MUTAGENIC EFFECTS OF FLUNITRAZEPAM, BOLL. SOC. ITAL. BIOL. SPER.60(12): 2247-2253, 1984"
162050-09-1,CCRIS,1,-1,,[O-][N+](=O)c1oc(C(=O)CBr)c(Cl)c1Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
641-38-3,EPA1,0,-1,,Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
938-55-6,CCRIS,1,-1,,CN(C)c1[nH]cnc2ncnc12,"KATOH,M ARAKI,A OGURA,T AND VALDIVIA,RPA,  6-DIMETHYLAMINOPURINE(6-DMAP), WHICH IS USED TO PRODUCE  MOST CLONED ANIMALS, IS MUTAGENIC INSALMONELLA TYPHIMURIUM  TA1535, MUTAT. RES. 560(2):199-201, 2004"
422-56-0,EPA1,0,-1,,FC(F)(F)C(F)(F)C(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1156-19-0,EPA2,0,-1,"TOLAZAMID",Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
16582-03-9,EPA1,1,-1,,Nc1cccc2nc3c(N)cccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
42471-28-3,EPA1,1,-1,"ACNU,NIMUSTINE",Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
22755-15-3,EPA1,1,-1,,CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M330,EPA1,0,-1,,C1C=C[C@@H]2[C@@H]3C[C@@H](C=C3)[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-49-2,VITIC,1,-1,,COCCOCCOCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54522-52-0,CCRIS,0,1,,COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
88169-60-2,CCRIS,1,-1,,COC(=O)C(N)CSCCCl,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
103-33-3,VITIC,1,-1,"AZOBENZEN",c1ccc(cc1)N=Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
95-51-2,VITIC,0,-1,,Nc1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
115-96-8,VITIC,0,-1,,ClCCOP(=O)(OCCCl)OCCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
77-06-5,EPA1,0,-1,,C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4914-30-1,CCRIS,0,-1,,CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1,"SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986"
51230-49-0,EPA1,1,-1,,Clc1ccc2oc3ccccc3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-75-7,VITIC,0,-1,"24-D",OC(=O)COc1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
389-08-2,EPA2,0,-1,"NALIDIXNA,NALIDIXAT",CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
2493-84-7,VITIC,0,-1,,CCCCCCCCOc1ccc(cc1)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75-09-2,VITIC,1,-1,"DICLOMETH",ClCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
159714-84-8,CCRIS,1,-1,,Cc1cccc2C3NC3c4cc5ccccc5cc4c12,"GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994"
97672-08-7,EPA1,1,-1,,O=Nn1cc(CC#N)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-10-1,VITIC,0,-1,"MEIBUKETO",CC(C)CC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
122-88-3,EPA1,0,-1,"CH-100,CLOFAMINO,METFOCLPH,CLPHOACEP",OC(=O)COc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1728-96-7,CCRIS,1,-1,,COc1ccc(cc1)c2nc(c3ccc(OC)cc3)c([nH]2)c4ccc(OC)cc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
100-20-9,EPA1,1,-1,"TEREPHTCL",ClC(=O)c1ccc(cc1)C(=O)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7493-72-3,VITIC,0,-1,,CCCCCCCCC(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106532-73-4,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3cccc(Cl)c3)\c2c1)C(=O)c4cccc(Cl)c4,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
548-93-6,EPA1,0,-1,"HOANTHRA3",Nc1c(O)cccc1C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149922-82-7,CCRIS,1,-1,,ClC1c2cccc3ccc4c5ccccc5cc1c4c23,"GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CHLORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993"
104145-44-0,EPA1,1,-1,,COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccc5C(=O)C=CC(=O)c5n4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85-02-9,VITIC,1,-1,,c1ccc2c(c1)ccc3ncccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38915-28-5,EPA1,1,-1,,CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)nc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M582,EPA1,0,-1,,C[C@@H](O)C[N+](C)(C)NC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13674-87-8,VITIC,1,-1,,ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
85-81-4,EPA3,1,-1,,COc1cc(c2ncccc2c1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
129251-09-8,CCRIS,0,-1,,CCC(CCOCN1C=CN(C)C1\C=N\O)[N+](=O)[O-],"SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-NITROPENTYLOXYMETHYL)]IMIDAZOLIUM CHLORIDE(WR#255,128) IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-363:TOXICOLOGYSER-208, MAY1989"
958-93-0,VITIC,0,-1,"THENYLDIA,THDIAMHCL",CN(C)CCN(Cc1ccsc1)c2ccccn2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
617-35-6,EPA1,0,-1,,CCOC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-39-8,EPA3,0,-1,,Clc1ccc(Br)cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
78-93-3,VITIC,0,-1,"BUTANONE",CCC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63710-10-1,CCRIS,1,-1,,CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5C1C(=O)OC,"THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURIUM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986"
119-84-6,VITIC,0,-1,"DIHCOUMAR",O=C1CCc2ccccc2O1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
764-42-1,EPA3,0,-1,,N#C\C=C/C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
32157-71-4,CCRIS,0,-1,,Brc1ccc(cc1)C(=O)C2OC2c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
NOCAS_M265,EPA1,1,-1,,OC[C@H](O)CI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M342,EPA1,0,-1,,CCCCC[C@@H](CC)OC(=O)c1cccc(c1)C(=O)O[C@H](CC)CCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M304,EPA1,1,-1,,COC(=O)[C@@]1(O[C@@]1(C)[C@H](O)C(C)C)C(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-21-6,CCRIS,0,-1,,Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
262-12-4,EPA2,0,-1,,O1c2ccccc2Oc3ccccc13,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
99-35-4,CCRIS,1,-1,,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
832-69-9,VITIC,1,-1,,Cc1cccc2c1ccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3761-53-3,EPA1,1,-1,,Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38716-10-8,CCRIS,1,-1,,OCC1OC(CC1O)N2C=C(COO)C(=O)NC2=O,"PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992"
160543-00-0,CCRIS,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
118-92-3,VITIC,0,-1,"ANTHRANIL",Nc1ccccc1C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
63521-85-7,CCRIS,1,-1,,COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985"
603-87-2,CCRIS,0,-1,,Nc1cccc(c1O)[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
3153-55-7,CCRIS,1,-1,,COc1c(O)cc2CCN(C)C3Cc4ccccc4c1c23,"NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990"
1686-14-2,CCRIS,0,-1,"PINENEOXA",CC1(C)C2CC3OC3(C)C1C2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
188107-70-2,CCRIS,1,-1,,Cn1c2ccccc2c3ccc(cc13)[N+](=O)[O-],"ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III. METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997"
22433-76-7,EPA1,1,-1,,CC(=O)Nc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
117-12-4,EPA1,1,-1,"ANTHRARUF",Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2154-68-9,CCRIS,0,-1,,CC1(C)CC(C(=O)O)C(C)(C)N1O,"SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992"
150147-09-4,CCRIS,0,-1,,OCCN(CCO)c1ccc(cc1)N=Nc2ccc(nc2)N(CCO)CCO,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
621-77-2,VITIC,0,-1,,CCCCCN(CCCCC)CCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
135105-90-7,CCRIS,1,-1,,COc1cc(OC)c2C3C(OC4OC34)Oc2c1,"TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EPOXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991"
23590-59-2,CCRIS,1,-1,,Clc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
27554-26-3,VITIC,0,-1,,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-38-3,VITIC,0,-1,,Cc1cccc(C)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
525-66-6,CCRIS,0,-1,"PROPRANOL,PROPRAHCL,PROPRAPBA,PROPRANOC,PROPRALAU",CC(C)NC[C@@H](O)COc1cccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
160543-10-2,CCRIS,0,-1,,OCc1ccc2c(CO)c3ccc4ccccc4c3nc2c1,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
89-63-4,CCRIS,1,-1,,Nc1ccc(Cl)cc1[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
97461-42-2,CCRIS,1,-1,,CCCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
623-24-5,EPA1,0,-1,,BrCc1ccc(CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
53552-01-5,CCRIS,1,-1,,Clc1ccc(Oc2ccc(NC=O)cc2)c(Cl)c1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
50-02-2,CCRIS,0,1,,C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,"SINGH,H, SINGH,JR, DHILLON,VS, BALI,D AND PAUL,H, IN VITRO AND IN VIVOGENOTOXICITY EVALUATION OF HORMONAL DRUGS II. DEXAMETHASONE, MUTAT. RES. 308(1):89-97, 1994"
2062-78-4,CCRIS,0,-1,"PIMOZIDE",Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3,"BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT,  PHARMACOL. RES. COMMUN.12(5):423-431, 1980"
162022-93-7,CCRIS,0,-1,,Clc1nncc2ccncc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
108-98-5,CCRIS,0,-1,"THIOPHENL",Sc1ccccc1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
626-60-8,EPA1,0,-1,,Clc1cccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103-17-3,EPA1,0,-1,"CHLORBENS",Clc1ccc(CSc2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57-71-6,EPA3,0,-1,,CC(=O)\C(=N/O)\C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
74-95-3,EPA1,1,-1,,BrCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-78-9,EPA1,0,-1,,CCN(CC)CCCN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128350-04-9,CCRIS,0,-1,,CC(\C=C(/C#N)\c1ccc(F)cc1)C(C(C#N)c2ccc(F)cc2)c3ccccc3,"AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990"
2438-88-2,EPA2,0,-1,,COc1c(Cl)c(Cl)c(c(Cl)c1Cl)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
114656-96-1,EPA1,1,-1,,Cc1[nH]c2C(=O)C=C(N3CC3)C(=O)c2c4nc5ccccc5c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
97166-13-7,CCRIS,1,-1,,CC(Cl)C(Br)CBr,"OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAGENESIS2(4):287-292, 1987"
82-71-3,CCRIS,0,-1,,Oc1c(cc(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
645-05-6,VITIC,0,-1,"ALTRETAMI",CN(C)c1nc(nc(n1)N(C)C)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110-82-7,VITIC,0,-1,,C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
92134-94-6,CCRIS,0,-1,,OCC(O)C(O)C(O)C1SCCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
NOCAS_M327,EPA1,0,-1,,CN(C)CCO[C@@](C)(c1ccccc1)c2ccccn2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67976-98-1,CCRIS,1,-1,,O1C2C1c3nc4ccc5ccccc5c4cc3c6ccccc26,"BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):1079-1084, 1989"
7203-89-6,EPA1,1,-1,,CN(C)N=Nc1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M384,EPA1,0,-1,,CC(=CCC[C@](C)(OC(=O)c1ccccc1N)C=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1767-28-8,EPA1,1,-1,,Oc1ccc2ccc3c(ccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98736-49-3,EPA1,1,-1,,CN(Cc1cccc(c1)C#N)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
288-47-1,EPA1,1,-1,"THIAZOLE",c1cscn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95741-57-4,EPA1,1,-1,,Cc1cc2c3cc4ccccc4cc3c5cccc(c1)c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7379-35-3,EPA1,0,-1,,Clc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M369,EPA1,0,-1,,C[C@@H](O)COC[C@@H](C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99240-67-2,CCRIS,0,-1,,CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)c4ccccc4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
894-52-0,EPA3,1,-1,,Cc1c(C)c2c(ccc3ccccc23)c4CCC(=O)c14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M457,EPA1,0,-1,,C[C@@H](N)CN,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
58-54-8,VITIC,0,-1,"ETACRYNNA,ETACRYNAT",CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
87425-69-2,CCRIS,0,-1,,OC1C=Cc2cc3c(ccc4ccccc34)c(Br)c2C1O,"FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991"
54-31-9,VITIC,0,-1,"FUROSEMID,FUROSEMNA",NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
115165-01-0,CCRIS,0,-1,,Oc1cccc2c3ccccc3c4cc5ccccc5cc4c12,"KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990"
69227-45-8,CCRIS,1,-1,,CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CNCC(N)C(=O)N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(Cl)CC7,"UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987"
2353-45-9,EPA2,0,-1,"FASTGRFCF",CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(O)cc5S(=O)(=O)O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
394-69-4,EPA1,1,-1,,Fc1cccc2ncccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-79-4,VITIC,0,-1,,Cc1ccc(Cl)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33089-36-0,EPA1,0,-1,,C1COCCOCCOCCOCCOCCOCCO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38363-41-6,CCRIS,1,-1,"ISOPENBUT",CC(C)(C)NCC(O)COc1ccccc1C2CCCC2,"HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989"
420-12-2,EPA1,1,-1,,C1CS1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
497-23-4,EPA1,0,-1,"CROTONLAC",O=C1OCC=C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111858-66-3,CCRIS,1,-1,,OC1COC(C(O)C1O)N(CCc2c[nH]c3ccccc23)N=O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
100850-37-1,CCRIS,0,-1,,CN(CC(=O)NN)c1ccc2ccccc2c1,"RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985"
148193-32-2,CCRIS,1,-1,,COc1nsc2cc(ccc12)[N+](=O)[O-],"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
115767-74-3,CCRIS,0,-1,"TAT-59",CC\C(=C(\c1ccc(OCCN(C)C)cc1)/c2ccc(OP(=O)(O)O)cc2)\c3ccc(cc3)C(C)C,"OHUCHIDA,A, TANIGUCHI,A, MAEDA,Y, KASHIHARA,A, OHMAE,S AND MIZUMOTO,T,MUTAGENICITY TESTS OF MIPROXIFENE PHOSPHATE (TAT-59), YAKURI TO CHIRYO25(SUPPL.2):S447-S456, 1997"
15961-88-3,CCRIS,0,-1,,[O-][N+](=Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
600-14-6,EPA1,0,-1,,CCC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-59-8,VITIC,0,-1,,CCCCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
67274-48-0,CCRIS,0,-1,,CC(=O)N(O)c1ccc(Br)cc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
3096-63-7,EPA1,1,-1,,Cc1cccc(C)c1NO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4418-26-2,EPA1,0,-1,,CC(=O)C1=C(O)C=C(C)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M140,EPA1,1,-1,,O1[C@@H]2[C@H]1c3ccccc3c4c2ccc5ccccc45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M458,EPA1,0,-1,,CC(C)C[C@@H](C)Nc1ccc(Nc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24961-39-5,EPA1,1,-1,,BrCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
482-66-6,CCRIS,0,-1,,C1Cc2ccc3c(ccc4ccccc34)c2C1,"PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOGENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993"
2815-45-4,CCRIS,0,-1,,CC(C)(C)C1CCC2(CC1)CO2,"SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989"
105752-67-8,CCRIS,1,-1,,Cc1cccc2cc(ccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
13060-14-5,CCRIS,0,-1,,COc1cc(cc(OC)c1OC)C2OCC3C2COC3c4cc(OC)c(OC)c(OC)c4,"MARQUES,RCP BATISTUZZO DE MEDEIROS,SR DIAS,CDS BARBOSA-FILHO,JM ANDAGNEZ-LIMA,LF, EVALUATION OF THE MUTAGENIC POTENTIAL OF YANGAMBIN AND OF THEHYDROALCOHOLIC EXTRACT OF OCOTEA DUCKEI BY THE AMES TEST, MUTAT. RES. 536(1-2):117-120, 2003"
40321-99-1,CCRIS,0,-1,,CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O,"DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991"
96563-06-3,CCRIS,1,-1,,CC1c2ccccc2c3cc(C)c(C)cc13,"LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985"
781-43-1,EPA1,1,-1,,Cc1c2ccccc2c(C)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54-16-0,EPA1,0,-1,"HIAA5",OC(=O)Cc1c[nH]c2ccc(O)cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6317-18-6,VITIC,0,-1,,N#CSCSC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
62450-06-0,EPA1,1,-1,,Cc1nc(N)c(C)c2[nH]c3ccccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36848-41-6,CCRIS,0,-1,,[O-][N+](=O)c1cccc2nc3c(cccc3nc12)[N+](=O)[O-],"WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989"
NOCAS_M59,EPA1,1,-1,,Nc1ncnc2c1ncn2C[C@H](O)CN=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7570-37-8,CCRIS,1,-1,,COc1ccc(\C=C\c2ccc(N)cc2)cc1,"YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1994"
60262-85-3,CCRIS,0,-1,,OC1C(Oc2c3ccccc3c4ccc5cccc6ccc2c4c56)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
188970-88-9,CCRIS,1,-1,,Oc1ccc2ccc3[nH]c4cc(c5ccccc5c4c3c2c1)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
120-52-5,CCRIS,1,-1,,O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c3ccccc3,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
475-75-2,EPA1,1,-1,"LIRIODENI",O=C1c2ccccc2c3c4OCOc4cc5ccnc1c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-96-7,VITIC,1,-1,,BrCC#C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-89-4,EPA1,0,-1,,Cc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
590-88-5,CCRIS,0,-1,,CC(N)CCN,"TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993"
99-66-1,VITIC,0,-1,"DR9508797,VALPROABI,VALPROATC,VALPROAMG,VALSEMINA",CCCC(CCC)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99217-04-6,EPA1,1,-1,,CC(=O)Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
8022-00-2,EPA1,0,-1,"DEMETONME",CCSCCOP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24698-43-9,CCRIS,1,-1,,CC(C)COS(=O)(=O)c1ccccc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
173216-44-9,CCRIS,1,-1,,N#N=NCCC(c1ccccc1)c2ccccc2,"MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995"
581-89-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccccc2c1,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
115550-35-1,EPA1,1,-1,"MARBOFLOX",CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4N(C)COc2c34)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-55-5,VITIC,0,-1,,CCNC(=S)NCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M382,EPA1,0,-1,,CCCC[C@@H](CC)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
23788-22-9,CCRIS,0,-1,,Oc1ccc(OP2(NP(NP(N2)(Oc3ccc(O)cc3)Oc4ccc(O)cc4)(Oc5ccc(O)cc5)Oc6ccc(O)cc6)Oc7ccc(O)cc7)cc1,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
104789-46-0,EPA1,1,-1,"CLOTURIN",ClCCNC(=O)Sc1[nH]cnc2ncnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1120-36-1,EPA1,0,-1,,CCCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51325-91-8,EPA1,1,-1,,CN(C)c1ccc(\C=C\C2=CC(=C(C#N)C#N)C=C(C)O2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135086-99-6,CCRIS,0,-1,,Nc1c([nH]c2ccccc12)C(=O)N\N=C\c3ccccc3,"LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992"
61845-52-1,CCRIS,0,-1,,CCOC1=CC(N(O)c2ccccc12)(c3ccccc3)c4ccccc4,"DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000"
24400-01-9,CCRIS,1,-1,,CN(C)CCCNc1c2ccccc2nc3c(C)ccc(c13)[N+](=O)[O-],"FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND PLASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989"
31438-22-9,EPA1,1,-1,,[O-][N+](=O)c1cccc2c3ccccc3[nH]c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
124617-83-0,CCRIS,1,-1,,CCON(OC(=O)C)C(=O)c1ccccc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
578-06-3,EPA1,1,-1,,Nc1cccc2nc3ccccc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71432-00-3,EPA1,1,-1,,O=C1Oc2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87-10-5,VITIC,0,-1,"TRIBROMSA",Oc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-52-7,VITIC,0,-1,"BENZALDEH",O=Cc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2437-56-1,EPA1,0,-1,,CCCCCCCCCCCC=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-60-3,CCRIS,0,-1,"EDETOL",CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
68302-57-8,EPA1,0,-1,"AMOXANOX",CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
140-11-4,VITIC,0,-1,,CC(=O)OCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120404-26-4,EPA1,1,-1,,OCCNc1ccc(cc1)N=Nc2ccc(NCCO)cc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3009-50-5,CCRIS,1,-1,,COc1ccc(cc1)N=Nc2ccc(cc2)N(C)C,"BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1):29-36,2000"
131-11-3,VITIC,0,-1,"DIMEPHTHA",COC(=O)c1ccccc1C(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
626-15-3,EPA1,0,-1,,BrCc1cccc(CBr)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1666-13-3,CCRIS,1,-1,,[Se]([Se]c1ccccc1)c2ccccc2,"ROSA,RM SULZBACHER,K PICADA,JN ROESLER,R SAFFI,J BRENDEL,M ANDHENRIQUES,JAP GENOTOXICITY OF DIPHENYL DISELENIDE IN BACTERIA AND YEAST, MUTAT.RES. 563(2): 107-115, 2004"
87-65-0,VITIC,0,-1,,Oc1c(Cl)cccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2319-96-2,EPA1,1,-1,,Cc1cc2cc3ccccc3cc2c4ccccc14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92569-05-6,CCRIS,1,-1,"BA-40922",[O-][N+](=O)c1cnc(s1)N2CCN(C(=O)C(Cl)Cl)C2=O,"HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985"
73018-98-1,CCRIS,1,-1,,OCC(O)CN=N#N,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
19406-51-0,CCRIS,1,-1,,Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-],"GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001"
20496-16-6,CCRIS,0,-1,,CCc1ccc2c3ccccc3c4cccc1c24,"OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W,  CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION  EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY,  ENVIRON. MOL. MUTAGEN. 44(4):304-312, 2004"
144730-01-8,CCRIS,1,-1,,FC(F)(F)c1cc2C(=O)CCc2c3ccc4ccccc4c13,"BOYD,GW, ZEPIK,HH, KING,LM, IOANNIDES,C AND COOMBS,M, THE IN VITROMETABOLIC ACTIVATION"
NOCAS_M543,EPA1,0,-1,,O=C1NC(=O)[C@H]2CC=CC[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54-11-5,VITIC,0,-1,,CN1CCC[C@@H]1c2cccnc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
529-49-7,EPA1,1,-1,,Oc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1918-13-4,EPA1,1,-1,,NC(=S)c1c(Cl)cccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67019-30-1,CCRIS,0,-1,,CN(C(=O)C)c1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
60877-86-3,CCRIS,0,-1,,C(=N\c1snc2ccccc12)/c3ccccc3,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
148193-29-7,CCRIS,1,-1,,C(Oc1cccc2cnsc12)C3CO3,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
140-95-4,VITIC,1,-1,"OXYMETAMI",OCNC(=O)NCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111955-19-2,CCRIS,1,-1,,Cc1ccc(cc1)N(N=O)C2OCC(O)C(O)C2O,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
479-45-8,CCRIS,1,-1,,CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
109-89-7,VITIC,0,-1,"DIETAMINE",CCNCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M62,EPA1,1,-1,,O=C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51837-64-0,CCRIS,0,-1,,COc1cc(NC(=O)C)ccc1NC(=O)C,"KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987"
NOCAS_M194,EPA1,1,-1,,CC(C)(c1ccc(OC[C@H]2CO2)cc1)c3ccc(OC[C@H]4CO4)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107673-64-3,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3cc4ccccc4c5cccc2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M321,EPA1,0,-1,,CN(C)[C@@H]1[C@@H]2[C@H](O)[C@H]3C(=C(O)[C@@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@]3(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6341-85-1,CCRIS,1,-1,,CC1(CO1)C2CO2,"GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 156(1-2):77-82,1985"
104-82-5,EPA1,0,-1,,Cc1ccc(CCl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90625-53-9,CCRIS,0,-1,,COC1=CC(=O)C=C/C/1=N\c2c3ccccc3nc4ccccc24,"IWAMOTO,Y, FERGUSON,LR, PEARSON,A AND BAGULEY,B, PHOTOENHANCEMENT OFTHE MUTAGENICITY OF 9-ANILINOACRIDINE DERIVATIVES RELATED TO THE ANTITUMOR AGENTAMSACRINE, MUTAT. RES. 268(1):35-41, 1992"
60102-37-6,CCRIS,1,-1,,CC1CC2(OC2C)C(=O)OC3CCN(C)CC=C(COC(=O)C1(C)O)C3=O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
80-43-3,VITIC,0,-1,,CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M20,EPA1,1,-1,,OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16292-86-7,CCRIS,1,-1,,Nc1ccc(c(O)c1)[N+](=O)[O-],"SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985"
103395-25-1,EPA1,1,-1,,ClCc1ccc2cccc3c4ccccc4c1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3626-28-6,EPA1,1,-1,,Nc1c(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)cc4)c(cc5cc(c(N=Nc6ccccc6)c(O)c15)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2876-23-5,EPA1,1,-1,,Nc1ccc2nc3ccccc3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119-53-9,EPA3,0,-1,,O[C@H](C(=O)c1ccccc1)c2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
818-61-1,EPA1,0,-1,"HOETACRYL",OCCOC(=O)C=C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-13-4,EPA1,0,-1,"ACETONYLA",CC(=O)CCC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91137-27-8,CCRIS,1,-1,,Cc1cccc2c(cccc12)[N+](=O)[O-],"GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996"
16830-15-2,CCRIS,0,-1,,C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O,"KWON,J LEE,M CHA,K KIM,JC AND HAN,J, GENOTOXICITY STUDY OF  AS6, ATRITERPENOID DERIVATIVES, J. APPL. PHARMACOL.  11(3):190-195, 2003"
5336-53-8,EPA3,0,-1,,O=NN(Cc1ccccc1)Cc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
39156-41-7,EPA2,1,-1,,COc1ccc(NOS(=O)(=O)O)cc1N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
102-77-2,VITIC,0,-1,,C1CN(CCO1)Sc2nc3ccccc3s2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M388,EPA1,0,-1,,CC[C@@]1(CC(=O)O)OCCc2c1n(C)c3ccccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
52-67-5,CCRIS,1,-1,,CC(C)(S)C(N)C(=O)O,"GLATT,H AND OESCH,F, MUTAGENICITY OF CYSTEINE AND PENICILLAMINE ANDITS ENANTIOMERIC SELECTIVITY, BIOCHEM. PHARMACOL. 34(20):3725-3728,1985"
NOCAS_M413,EPA1,0,-1,,CC(C)NC[C@@H](O)COc1cccc2C[C@@H](COc12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-94-1,VITIC,0,-1,"CYCLHEXON",O=C1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
154-93-8,EPA1,1,-1,"CARMUSTIN",ClCCNC(=O)N(CCCl)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
153260-27-6,CCRIS,0,-1,,C1Cc2scnc2c3cccnc13,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
56719-41-6,CCRIS,0,-1,,COC(=O)\C(=C(/OP(=O)(OC)OC)\c1ccc(Cl)cc1Cl)\Br,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
3671-78-1,EPA1,1,-1,,O=C(Nc1ccc2c(Cc3ccccc23)c1)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
38661-82-4,CCRIS,0,-1,,CC(Cl)c1ccccc1,"BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987"
112022-13-6,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2Oc3ccccc3Nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-21-4,VITIC,0,-1,"TEHIQUINO",C1Cc2ccccc2CN1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
720-39-8,CCRIS,0,-1,,CCCCc1cc(C)cc(CCCC)c1O,"KARAMOVA,NS, IL'INSKAYA,ON, IVANCHENKO,OB, ERMOLAEV,AI,GIL'MUTDINOV,GZ, GERSHANOV,FB AND KHAMITOV,BR, STUDY OF GENOTOXIC EFFECTS OFTONAROL, RUSS. J. GENET. 33(9):1120-1122, 1997"
20480-67-5,CCRIS,0,-1,,C1CCC2C(C1)CCc3ccccc23,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
28540-82-1,CCRIS,0,-1,,CC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)\C(=C/c2ccccc2)\N(C)C1=O,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
109621-20-7,CCRIS,1,-1,,COC(=O)C(CSCC(C)Br)NC(=O)C,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
54292-61-4,CCRIS,0,-1,,Cc1cc(ccc1N=Nc2cccnc2)N(CCO)CCO,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
89459-43-8,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
43192-03-6,EPA1,0,-1,,Cc1ccc(NO)cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7786-61-0,EPA1,0,-1,,COc1cc(C=C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M385,EPA1,0,-1,,CCc1cccc2cc(oc12)[C@H](O)CNC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122021-01-6,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)N(C)N=O,"DUNKEL,VC, SAN,RHC, HARBELL,JW, SEIFRIED,HE AND CAMERON,TP, EVALUATIONOF THE MUTAGENICITY OF AN N-NITROSO CONTAMINANT OF THE SUNSCREEN PADIMATE O:N-NITROSO- N-METHYL-P-AMINOBENZOIC ACID, 2-ETHYLHEXYL ESTER (NPABAO), ENVIRON.MOL. MUTAGEN. 20(3):188-198, 1992"
813-78-5,VITIC,0,-1,,COP(=O)(O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
577-59-3,VITIC,0,-1,,CC(=O)c1ccccc1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
92-36-4,VITIC,1,-1,,Cc1ccc2nc(sc2c1)c3ccc(N)cc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
13506-76-8,VITIC,1,-1,,Cc1cccc(c1C(O)O)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
439-14-5,VITIC,0,-1,"DIAZEPAM,DIAZEPCHH,DIAZEPAMK",CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7364-25-2,EPA1,0,-1,,Oc1[nH]nc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
109-01-3,EPA1,0,-1,,CN1CCNCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4424-06-0,VITIC,1,-1,,O=C1c2ccc3c4nc5ccccc5n4C(=O)c6ccc(c7nc8ccccc8n17)c2c36,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
218-02-0,EPA1,1,-1,,c1ccc2c(c1)ccc3c4ccncc4ccc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131-73-7,EPA1,1,-1,"DIPICRYLA",[O-][N+](=O)c1cc(c(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1321-94-4,VITIC,0,-1,,Cc1ccc2ccccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5329-87-3,CCRIS,1,-1,,[O-][N+](=O)c1ccc2c(CCc3ccccc23)c1,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
63224-44-2,GENETOX,1,-1,,CCCCCCCCCCCCCC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1,"MUTAT RES 168:69-240,1986"
85-68-7,VITIC,0,-1,,CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98114-62-6,CCRIS,1,-1,,OCN=N,"UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107, 1998"
75-50-3,VITIC,0,-1,"TRIMEAMIN",CN(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
108-91-8,VITIC,0,-1,"CYCHEXAMI,JM-118,JM-149,JM-221,JM-231,JM-251,JM-256,JM-262,JM-272,JM-291,JM-334,DR9504566,DR9604517,NSC170899,JM-216",NC1CCCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
72-56-0,VITIC,1,-1,,CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
128505-52-2,CCRIS,0,-1,,CCN(CC)C(=S)SSCC(NC(=O)C)C(=O)O,"LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996"
738-70-5,VITIC,0,-1,"TRIMETHOP,TRIMELACT,TRIMESDIA,TRIMESDID,TRIMESDOX,TRIMESFUR,TRIMESLEN,TRIMESMER,TRIMESMAZ,TRIMESMPY,TRIMESMET,TRIMESMOX,TRIMESULF,TRIMESTRO",COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
131-92-0,VITIC,0,-1,,O=C(Nc1cccc2C(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c5[nH]c34)C(=O)c12)c9ccccc9,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1888-89-7,CCRIS,1,-1,,C(CC1CO1)C2CO2,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
61734-86-9,EPA3,1,-1,,CCCCCN(CCCCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
104-04-1,CCRIS,0,-1,,CC(=O)Nc1ccc(cc1)[N+](=O)[O-],"CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985"
17135-78-3,EPA1,1,-1,,Clc1ccc2cc3ccccc3cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34430-26-7,CCRIS,0,-1,,CCCC[CH-][N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
68006-83-7,EPA1,1,-1,,Cc1cc2c3ccccc3[nH]c2nc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
63-56-9,VITIC,0,-1,"THONZYLAM,THONZYHCL",COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5875-25-2,CCRIS,1,-1,,CC(Br)C(=O)N,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
1732-23-6,EPA1,1,-1,,Nc1cc2ccc3cccc4ccc(c1)c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-01-1,CCRIS,0,-1,"GUANIDINE,GUANIDHCL",NC(=N)N,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
88598-59-8,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4ccc(c5ccc2c3c45)[N+](=O)[O-])C1O,"CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986"
144-48-9,EPA1,0,-1,"IODACETAM",NC(=O)CI,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6629-29-4,EPA1,1,-1,,Cc1c(N)cc(N)cc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89811-25-6,CCRIS,1,-1,,CC(C)CNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
98931-06-7,CCRIS,1,-1,,CCCn1cc2CC3C(CC(C)CN3C#N)c4cccc1c24,"GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992"
620-26-8,CCRIS,0,-1,,Cc1cccc(c1)N=O,"GUPTA,RL, KAUR,IP, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, EFFECT OFNORHARMAN ON THE MUTAGENICITY OF TOLUIDINE METABOLITES, TOXICOL. LETT.48(1):75-81, 1989"
31431-39-7,EPA1,1,-1,"MEBENDAZO,NSC184849",COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96910-70-2,EPA1,1,-1,,CC1(C)C[C@H]2C=C(CO)[C@]3(C[C@@]3(C)[C@@H]2C1)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54607-64-6,CCRIS,0,-1,,OC(=O)c1occ(c2ccccc2)c1c3ccccc3,"ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986"
67019-28-7,CCRIS,1,-1,,O=C(Nc1snc2ccccc12)c3ccccc3,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
620-88-2,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Oc2ccccc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
93-72-1,CCRIS,0,-1,"FENOPROP",CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
41840-28-2,EPA1,0,-1,,Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
163275-64-7,CCRIS,1,-1,,Fc1ccc(F)c2c1ccc3cccnc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
105-36-2,VITIC,1,-1,,CCOC(=O)CBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106-44-5,VITIC,0,-1,"CRESOL-P",Cc1ccc(O)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
606-35-9,EPA1,1,-1,,COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2498-77-3,EPA1,1,-1,,Cc1cccc2ccc3cc4ccccc4cc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
136112-73-7,CCRIS,1,-1,,Nc1ncnc2c1ncn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
66842-42-0,EPA3,1,-1,,Cc1c2ccccc2c([C@@H]3CO3)c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
99-98-9,VITIC,1,-1,,CN(C)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
25125-72-8,CCRIS,1,-1,,N1[C@@H]([C@H]1c2ccccc2)c3ccccc3,"GLATT,HR, ROBERTSON,LW, ARAND,M, RAUCH,P, SCHRAMM,H, SETIABUDI,F,POECHLAUER,P, MUELLER,EP AND OESCH,F, CIS- AND TRANS-1,2-DIPHENYLAZIRIDINES.INDUCTION OF XENOBIOTIC-METABOLIZING ENZYMES IN RAT LIVER AND MUTAGENICITY INSALMONELLA TYPHIMURIUM, ARCH. TOXICOL. 59(4):242-248, 1986"
25799-70-6,EPA1,1,-1,,COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96014-36-7,EPA1,1,-1,,Nc1ccc2[nH]c3ccccc3c2c1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51938-14-8,EPA3,1,-1,,CCCCN(CCO)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
107-22-2,VITIC,1,-1,"GLYOXAL",O=CC=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74877-25-1,CCRIS,0,-1,,O=C1C=Cc2c(ccc3cc4ccccc4cc23)C1=O,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
144-62-7,VITIC,0,-1,"CERIUMOXA,GDOXALATE,GLISULFAZ,FEOXALATE",OC(=O)C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M450,EPA1,0,-1,,CC[C@@H](C)Nc1ccc(N[C@H](C)CC)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
892-17-1,EPA1,1,-1,,Cc1cc2C(=O)CCc2c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111-30-8,EPA1,1,-1,"GLUTARAL",O=CCCCC=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
64314-52-9,EPA1,1,-1,,C[C@@H]1O[C@H](C[C@H](N)[C@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7681-76-7,EPA3,1,-1,"RONIDAZOL",Cn1c(COC(=O)N)ncc1[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
85431-61-4,CCRIS,1,-1,,CC1C(O)CCC2=CC(=O)C3(OC3C12C)C4(CO)CO4,"BHATTACHARYA,G, DHAR,TK, BHATTACHARYYA,FK AND SIDDIQUI,KAI, MUTAGENICACTION OF A PHASEOLINONE, A MYCOTOXIN ISOLATED FROM MACROPHOMINA PHASEOLINA,AUST. J. BIOL. SCI. 40(4):349-353, 1987"
55-86-7,VITIC,1,-1,"CLMETHINE,CHLORMHCL",CN(CCCl)CCCl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
130-15-4,EPA1,1,-1,"DR9605273",O=C1C=CC(=O)c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86-87-3,EPA2,0,-1,"REGENASOL,REGENASNA",OC(=O)Cc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
67392-87-4,CCRIS,0,1,,CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
92116-67-1,CCRIS,0,-1,,CNc1ccc2ncc(C)nc2c1N,"GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984"
137-26-8,VITIC,1,-1,"THIRAM",CN(C)C(=S)SSC(=S)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-51-6,VITIC,0,-1,"BENZYLALC",OCc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
184582-58-9,CCRIS,1,-1,,Oc1c2ccccc2nc3ccc4OCCOc4c13,"TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996"
81-13-0,CCRIS,0,-1,"PANTHENOL",CC(C)(CO)C(O)C(=O)NCCCO,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
630-17-1,EPA1,0,-1,,CC(C)(C)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56986-35-7,EPA3,1,-1,,CCCCN(N=O)[C@@H](CCC)OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
142078-76-0,CCRIS,0,-1,,OC1C(O)c2cccnc2C3OC13,"WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DIHYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992"
68884-32-2,CCRIS,1,-1,,C(C1CO1)c2cccc3ccccc23,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
5417-50-5,EPA1,0,-1,,CC(=O)Nc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-64-0,CCRIS,0,-1,,CCC(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
5784-45-2,EPA1,0,-1,,Clc1nncc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
89-62-3,VITIC,1,-1,,Cc1ccc(N)c(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
93-05-0,VITIC,1,-1,"CD-1",CCN(CC)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
96-37-7,VITIC,0,-1,,CC1CCCC1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
28164-57-0,EPA1,0,-1,"DIOSPYRIN",Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c3c(C)cc4C(=O)C=CC(=O)c4c3O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98151-91-8,EPA1,1,-1,,O[C@H]1C=Cc2cc3ccc4c(ccc5ccc(c2[C@@H]1O)c3c45)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
205-82-3,EPA1,1,-1,,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
127072-59-7,CCRIS,0,-1,,CC\C=C\C=C\C=C\C=C\C=C\SCC(O)CO,"VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990"
5496-41-3,CCRIS,1,-1,,COc1ccc(cc1OC)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
92134-95-7,CCRIS,0,-1,,CC(O)C(O)C(O)C(O)C1SCCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
1929-73-3,EPA1,0,-1,,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10453-89-1,CCRIS,0,-1,,CC(=CC1C(C(=O)O)C1(C)C)C,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
935-95-5,VITIC,0,-1,,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
30560-19-1,CCRIS,0,-1,,COP(=O)(NC(=O)C)SC,"HOUR,TC, CHEN,L AND LIN,JK, COMPARATIVE INVESTIGATION ON THEMUTAGENICITIES OF ORGANOPHOSPHATE, PHTHALIMIDE, PYRETHROID AND CARBAMATEINSECTICIDES BY THE AMES AND LACTAM TESTS, MUTAGENESIS 13(2):157-166,1998"
230-46-6,CCRIS,1,-1,"DR9803632",c1cnc2c(c1)ccc3ncccc23,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
1928-38-7,EPA1,0,-1,,COC(=O)COc1ccc(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
480-22-8,EPA1,0,-1,,Oc1cccc2cc3cccc(O)c3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4394-00-7,EPA1,0,-1,"DR9506388,NIFLUMAAL,NIFLUMATE,PYRIDONIF",OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5632-47-3,EPA2,1,-1,"NITROSOPN",O=NN1CCNCC1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
135294-98-3,CCRIS,1,-1,,BrCc1ccc2c3ccccc3c4cccc1c24,"BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):291-302,1991"
75-34-3,VITIC,0,-1,,CC(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
75888-03-8,EPA1,1,-1,"FURAPYRIM",[O-][N+](=O)c1oc(\C=N\N2CCCNC2=O)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1504-74-1,EPA3,1,-1,,COc1ccccc1\C=C/C=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
703-83-3,CCRIS,0,-1,,CCNc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
70092-13-6,CCRIS,0,-1,,Cc1c2ccccc2c(C)c3c4C=CC(=O)C(=O)c4ccc13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
3930-20-9,CCRIS,0,-1,"SOTALOL,SOTALOHCL",CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
75996-85-9,CCRIS,0,-1,,CCOC(=O)Cc1c(C(=O)O)c2ccccc2n1C,"LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990"
61691-82-5,EPA3,1,-1,,COc1ccc(cc1)[C@H](OC(=O)C)C=C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
10088-95-6,CCRIS,0,-1,,C\C=C\C1=CC2=C(C(=O)O1)C(=O)C(O)C(C)O2,"SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):261-274, 2001"
431-03-8,EPA1,1,-1,,CC(=O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92433-40-4,EPA1,1,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-16-7,VITIC,0,-1,"DEANOLMAL,MALEATE",OC(=O)\C=C/C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33704-61-9,CCRIS,0,-1,,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,"MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998"
109-70-6,EPA1,1,-1,,ClCCCBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60-80-0,EPA1,0,-1,"DICHLORAL,PHENAZONE,PHENAZOAS,PHENAZOBZ,PHENAZMAN,PHENZMEGL,PHECAFCIT,SALIPHENA",CN1N(C(=O)C=C1C)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68688-84-6,GENETOX,1,-1,,CC1(O)C=Cc2cc3c(ccc4ccccc34)c5CCC1(O)c25,"TOXICOL APPL PHARMACOL 45:629-633,1978"
108-68-9,VITIC,0,-1,"DR0030105",Cc1cc(C)cc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
91626-52-7,CCRIS,1,-1,,CS(=O)(=O)N1N=CC(=C(Cl)C1=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
95-33-0,VITIC,0,-1,,C1CCC(CC1)NSc2nc3ccccc3s2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
73198-02-4,CCRIS,0,-1,,OCC1NC(Cc2c1[nH]c3ccccc23)C(=O)O,"PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992"
60971-98-4,CCRIS,0,-1,,COC(=O)C1=C(C)C(C)(O)OC1=O,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
16239-84-2,EPA3,1,-1,,Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
89459-25-6,EPA1,1,-1,"NSC601316",CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-70-3,VITIC,0,-1,,Clc1cc(Cl)cc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24934-91-6,EPA1,0,-1,,CCOP(=S)(OCC)SCCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
580-18-7,EPA1,0,-1,,Oc1cnc2ccccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71-41-0,VITIC,0,-1,"PENTANOL",CCCCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
160543-14-6,CCRIS,1,-1,,Cc1c2ccc3C(O)C(O)C=Cc3c2nc4ccc(CO)cc14,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
1953-54-4,EPA1,0,-1,"DR9712873",Oc1ccc2[nH]ccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15012-61-0,CCRIS,0,-1,,CCC1=C(OC)C(=O)c2c(O)c(OC)c(OC)c(O)c2C1=O,"LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001"
144-80-9,VITIC,0,-1,"AGSULFACE,SULFACETA,SULFACENA",CC(=O)NS(=O)(=O)c1ccc(N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24085-03-8,CCRIS,1,-1,,CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc2ccccc2,"LITTLE,CA, TWEATS,DJ AND PINNEY,RJ, RELEVANCE OF PLASMIDPKM101-MEDIATED MUTAGENICITY IN BACTERIA TO GENOTOXICITY IN MAMMALIAN CELLS,MUTAGENESIS 4(5): 371-376, 1989"
1769-41-1,CCRIS,0,-1,,O\N=C\C(=O)Nc1ccccc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
6653-71-0,CCRIS,1,-1,,CC(Br)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
198-55-0,EPA1,1,-1,,c1cc2cccc3c4cccc5cccc(c(c1)c23)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
578-95-0,EPA1,0,-1,,Oc1c2ccccc2nc3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
138805-33-1,CCRIS,0,-1,,CC(=O)Nc1ccc(C)c(c1)N=Nc2cc(NC(=O)C)ccc2C,"SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINITROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991"
24684-56-8,EPA3,1,-1,,Cc1cc2C(=O)[C@@H](O)Cc2c3ccc4ccccc4c13,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
119-34-6,EPA2,1,-1,,Nc1ccc(O)c(c1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
75-05-8,VITIC,0,-1,"ACETONTRL",CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2304-85-0,EPA1,1,-1,,O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
84-88-8,EPA1,1,-1,"CUPROXANE,HYDROXYSP",Oc1ccc(c2cccnc12)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110417-88-4,CCRIS,0,-1,,CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
112368-27-1,CCRIS,0,-1,,Clc1ccc(N2C(=O)CCC2=O)c(Cl)c1Cl,"RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987"
29975-16-4,CCRIS,0,-1,"ESTAZOLAM",Clc1ccc2c(c1)C(=NCc3nncn23)c4ccccc4,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
96614-59-4,CCRIS,1,-1,,NC(CCC(=O)NC(CS\C(=C\Cl)\Cl)C(=O)NCC(=O)O)C(=O)O,"VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988"
25168-26-7,EPA3,0,-1,,CC(C)CCCCCOC(=O)Cc1ccc(Cl)cc1Cl,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
4436-24-2,CCRIS,1,-1,,C(C1CO1)c2ccccc2,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
NOCAS_M123,EPA1,1,-1,,N[C@@H](CS\C(=C\Cl)\Cl)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131-17-9,VITIC,0,-1,,C=CCOC(=O)c1ccccc1C(=O)OCC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
709-98-8,EPA1,0,-1,"PROPANIL",CCC(=O)Nc1ccc(Cl)c(Cl)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3351-30-2,EPA1,1,-1,,Cc1cccc2ccc3c4ccccc4ccc3c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7350-43-8,EPA3,1,-1,,CC(=O)Nc1nc(\C=C/c2oc(cc2)[N+](=O)[O-])cs1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
86-86-2,EPA2,1,-1,,NC(=O)Cc1cccc2ccccc12,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
21314-05-6,CCRIS,1,-1,,Nc1ncnc2c1ncn2c3ccc(cc3)[N+](=O)[O-],"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
146177-57-3,EPA1,1,-1,,Cc1cc2c(nc(N)n2C)c3nccnc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15545-48-9,CCRIS,0,-1,"CHLORTOLU",CN(C)C(=O)Nc1ccc(C)c(Cl)c1,"RAMLJAK,S HACKENBERGER,BK SMITAL,T AND BRITVIC,S, EVALUATION OF THEGENOTOXIC AND CYTOCHROME P450 MONOOXYGENASE-INHIBITORY POTENTIAL OF DICURAN ONPROCARYOTIC AND"
NOCAS_M219,EPA1,1,-1,,O[C@H]1C=Cc2cc3c(cc2[C@@H]1O)c4cccc5cccc3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16709-86-7,CCRIS,0,-1,,C[Si](C)(CCl)C=C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y90"
60448-19-3,EPA3,1,-1,,O1[C@@H]2[C@H]1c3cccc4ccc5cc6ccccc6c2c5c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
620-25-7,EPA1,1,-1,,Cc1cccc(NO)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
122-34-9,EPA1,0,-1,"SIMAZINE",CCNc1nc(Cl)nc(NCC)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121958-18-7,CCRIS,0,-1,,C1CC2CCc3ccccc3C24OC4C1,"CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994"
1943-79-9,EPA1,0,-1,,CNC(=O)Oc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77-09-8,VITIC,0,-1,"PHENOLPHT",Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1198-61-4,EPA1,0,-1,,Fc1c(F)c(Cl)c(F)c(Cl)c1F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1520-21-4,EPA1,1,-1,,Nc1ccc(C=C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-55-5,EPA1,0,-1,,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
920-66-1,VITIC,0,-1,"HEXFISOPR",OC(C(F)(F)F)C(F)(F)F,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
136112-72-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc(Nc2ncnc3c2ncn3c4ccc(cc4)[N+](=O)[O-])cc1,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
3032-55-1,CCRIS,0,-1,,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],"SANO,SK AND KORTE,DW, MUTAGENIC POTENTIAL OF TRIMETHYLOLETHANETRINITRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, GOV.REP. ANNOUNCE. INDEX (U.S) 89(6):ABSTR. NO. 914,197, 1989"
27969-93-3,CCRIS,0,-1,,Cc1cccc(C)c1N=Nc2c(O)ccc3ccccc23,"HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984"
28921-94-0,CCRIS,0,-1,,C\C=C\C1OC(=O)C=CC1O,"KRIVOBOK,S, THOMASSON,F, SEIGLE-MURANDI,F, STEIMAN,R ANDBOTTEX-GAUTHIER,C, 6-ALLYL-5,6-DIHYDRO-5-HYDROXYPYRAN-2-ONE, A LACTONE PRODUCEDBY A NEW DRECHSLERA SPECIES: SPECIFIED 1H AND 13C NMR ASSIGNMENTS, MUTAGENIC ANDIMMUNOMODULATING TESTINGS, PHARMAZIE 49(8):605-607, 1994"
610-30-0,EPA1,1,-1,,OC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
505-23-7,EPA1,1,-1,,C1CSCSC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1552-42-7,VITIC,0,-1,,CN(C)c1ccc(cc1)C2(OC(=O)c3cc(ccc23)N(C)C)c4ccc(cc4)N(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
530-52-9,CCRIS,0,-1,,Oc1c2ccoc2nc3ccccc13,"KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999"
107027-12-3,EPA1,1,-1,"NSC608506",CN(C)CCNC(=O)c1cccc2ccc(nc12)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158321-20-1,CCRIS,1,-1,,Nc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],"ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995"
622-20-8,VITIC,0,-1,,C(CSc1ccccc1)Sc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
723-46-6,VITIC,0,-1,"SULFAMXNA,SULMETOXA",Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50880-65-4,CCRIS,1,-1,,Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3cc1S(=O)(=O)O)S(=O)(=O)O,"GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONELLA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991"
5401-94-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2[nH]ncc2c1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y92"
28920-43-6,EPA1,1,-1,,ClC(=O)OCC1c2ccccc2c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
81851-68-5,CCRIS,1,-1,,Cc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13,"AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070,1986"
76014-81-8,CCRIS,1,-1,,CN(CCCC(O)c1cccnc1)N=O,"BROWN,B AVALOS,J LEE,C AND DOOLITTLE,D, THE EFFECT OF TOBACCO SMOKE,NICOTINE, AND COTININE ON THE MUTAGENICITY OF4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL (NNAL), MUTAT. RES.494(1-2):21-29, 2001"
32588-76-4,VITIC,0,-1,,Brc1c(Br)c(Br)c2C(=O)N(CCN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)C(=O)c2c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
60129-60-4,CCRIS,1,-1,,CC12CCCC(C)(C1CCC34CC(=C)C(CCC23)(C4)OC5OC(CO)C(O)C(O)C5O)C(=O)O,"PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) AND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986"
55556-94-0,EPA3,1,-1,,C[C@H]1CN(CCN1N=O)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
110-86-1,VITIC,0,-1,"PK-104P,DR9802432,SKF-40539",c1ccncc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-04-0,VITIC,1,-1,,ClCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
191-07-1,EPA1,1,-1,,c1cc2ccc3ccc4ccc5ccc6ccc1c7c6c5c4c3c27,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99-33-2,CCRIS,1,-1,,[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
610-66-2,VITIC,1,-1,,[O-][N+](=O)c1ccccc1CC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
34866-46-1,CCRIS,0,-1,"CARBUTERO,CARBUTHCL",CC(C)(C)NCC(O)c1ccc(O)c(NC(=O)N)c1,"HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988"
106-22-9,CCRIS,0,-1,"CITRONEOL",CC(CCO)CCC=C(C)C,"KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU NOGAKUBU KIYO 28:11-19,1995"
478-08-0,EPA1,1,-1,"LUCIDIN",OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
141-78-6,VITIC,0,-1,"ETACETATE",CCOC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5461-85-8,CCRIS,1,-1,,CC(C)CN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
87-51-4,EPA1,0,-1,"INDOLEACE",OC(=O)Cc1c[nH]c2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
695-99-8,EPA1,0,-1,,ClC1=CC(=O)C=CC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
100-14-1,VITIC,1,-1,,[O-][N+](=O)c1ccc(CCl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
107-12-0,VITIC,0,-1,"PROPIONIT",CCC#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
153260-26-5,CCRIS,0,-1,,CC(=O)Nc1nc2C3=CCCN(CC=C)C3CCc2s1,"JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. MED. CHEM. 28(7-8):547-553, 1993"
52748-31-9,CCRIS,0,-1,,O1C=CC2OC2C=C1,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
147293-13-8,EPA1,1,-1,,Cn1c(N)nc2c3ncccc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24815-24-5,EPA1,0,-1,,CO[C@H]1[C@@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56211-40-6,EPA1,0,-1,"C-3534",CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4741-24-6,CCRIS,0,-1,,O1OC2c3ccccc3C1c4ccccc24,"MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985"
94500-46-6,EPA1,1,-1,,ClCc1cc2cc3ccccc3c4ccc5cccc1c5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-69-0,EPA3,1,-1,,CCC\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
15403-45-9,EPA1,1,-1,,COC(=O)c1cc(ccc1N)c2ccc(N)c(c2)C(=O)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1646-75-9,EPA3,0,-1,,CSC(C)(C)\C=N/O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
16400-63-8,EPA1,1,-1,,ClCC(=C)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
216-48-8,EPA1,1,-1,,C1=Cc2cc3c4ccccc4ccc3c5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M367,EPA1,0,-1,,BrC[C@@H](Br)[C@@H]1CC[C@@H](Br)[C@@H](Br)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
95-16-9,VITIC,0,-1,"CGI-16343",c1ccc2scnc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
117-82-8,VITIC,1,-1,,COCCOC(=O)c1ccccc1C(=O)OCCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26196-04-3,CCRIS,1,-1,,COC1OC1(C)C,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
85048-96-0,CCRIS,0,-1,,OCC1OC(O)C(O)C(Op2(OC3C(O)C(O)OC(CO)C3O)np(OC4C(O)C(O)OC(CO)C4O)(OC5C(O)C(O)OC(CO)C5O)np(OC6C(O)C(O)OC(CO)C6O)(OC7C(O)C(O)OC(CO)C7O)n2)C1O,"ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992"
98640-42-7,CCRIS,0,-1,,CC(=O)NC(CS\C(=C(/F)\C(F)(F)F)\F)C(=O)O,"GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985"
29814-12-8,CCRIS,1,-1,,CC(C)OC1OC(=O)C(=C1Cl)Cl,"LALONDE,RT AND XIE,S, GLUTATHIONE AND N-ACETYLCYSTEINE INACTIVATIONSOF MUTAGENIC 2(5H)-FURANONES FROM THE CHLORINATION OF HUMICS IN WATER, CHEM.RES. TOXICOL. 6(4):445-451, 1993"
1874-24-4,CCRIS,1,-1,,COC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
88652-48-6,CCRIS,0,-1,,CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)O,"HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994"
21232-47-3,EPA3,0,-1,,[O-][N+](=Nc1ccc(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
NOCAS_M395,EPA1,0,-1,,O[C@@H]1CO[C@@](O)(CN(CC(=O)O)N=O)[C@H](O)[C@@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
127-69-5,VITIC,0,-1,"SULFAFURA,SULFAFDOL,SULFAFUNA",Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3958-57-4,CCRIS,0,-1,,[O-][N+](=O)c1cccc(CBr)c1,"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
20861-99-8,EPA3,1,-1,,C1O[C@@H]1c2ccc3ccccc3c2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
40297-54-9,CCRIS,1,-1,,OCC1OC(C(O)C1O)n2cnc3c(NCc4ccc(cc4)[N+](=O)[O-])ncnc23,"MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991"
78865-83-5,EPA1,1,-1,,CCCCCCCCCCSCn1cc[n+](C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142741-10-4,CCRIS,1,-1,,Cc1nc(cc2c3cc(cc(c3[nH]c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],"SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992"
131-14-6,EPA1,1,-1,,Nc1ccc2C(=O)c3cc(N)ccc3C(=O)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108043-88-5,EPA1,1,-1,,Cn1c(N)nc2c3ccc(O)nc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5598-13-0,EPA1,0,-1,"CHLORPYME",COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
507-19-7,CCRIS,1,-1,,CC(C)(C)Br,"SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977"
124340-47-2,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2[nH]c(nc12)c3ccccc3,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
129833-02-9,CCRIS,0,-1,,CC(=O)C1(C)OC12C=Cc3ccccc3C2=O,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
959-33-1,CCRIS,0,-1,,COc1ccc(\C=C\C(=O)c2ccccc2)cc1,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
100772-18-7,CCRIS,0,1,,CC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C,"NAMBA,T, TAKASHI,H AND HAYAKAWA,S, SYNTHESIS AND MUTAGENICITY OF ARING-A-AROMATIZED BILE ACID, 3-HYDROXY-19-NOR-1,3,5(10)-CHOLATRIEN-24-OIC ACID,J. LIPID RES. 29(6):809-814, 1988"
109-55-7,VITIC,0,-1,,CN(C)CCCN,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
31688-71-8,EPA1,1,-1,,CC(=O)OCc1c2ccccc2c(C)c3ccccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60262-82-0,CCRIS,0,-1,,OC1C(Oc2ccc3ccc4cc5ccccc5c6ccc2c3c46)OC(C(O)C1O)C(=O)O,"IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992"
41044-12-6,EPA1,0,-1,,CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
20153-98-4,EPA1,0,-1,"DILAZEP,DILAZDHCL",COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24424-99-5,EPA1,0,-1,,CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24554-26-5,EPA2,1,-1,,[O-][N+](=O)c1oc(cc1)c2csc(NC=O)n2,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
23452-05-3,EPA1,0,-1,,COc1cc(O)c2C(=O)Oc3cc(O)cc(C)c3c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125-46-2,CCRIS,0,-1,"USNATE,USNATENA",CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O,"SHIBAMOTO,T AND WEI,CI, MUTAGENICITY OF LICHEN CONSTITUENTS, ENVIRON.MUTAGEN. 6(5):757-762, 1984"
25635-22-7,CCRIS,0,-1,,CCOC(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
120-22-9,CCRIS,1,-1,,CCN(CC)c1ccc(cc1)N=O,"GOODALL,CM, MOORE,CM AND STEPHENS,OB, MUTAGENICITY OFPARA-NITROSO-DIMETHYL- AND DIETHYL-ANILINES, XENOBIOTICA 16(6):587-593,1986"
52101-40-3,EPA1,1,-1,,OC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
528-29-0,EPA1,1,-1,,[O-][N+](=O)c1ccccc1[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4337-65-9,EPA3,0,-1,,CCCC[C@@H](CC)COC(=O)CCCCC(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
9003-39-8,VITIC,0,-1,"NA-5,KOLLIVA64,POLYVIDON,POVIDONEI,SOVIAL",C=CN1CCCC1=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118-71-8,EPA3,1,-1,"IRONMALTO,MALTOL",CC1=C(O)C(=O)C=CO1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
580-22-3,EPA1,1,-1,,Nc1ccc2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94-59-7,VITIC,0,-1,"SAFROLE",C=CCc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
123-91-1,VITIC,0,-1,"DR9800443",C1COCCO1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
110933-34-1,CCRIS,1,-1,,Cc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13,"SURH,YJ, LIEM,A, MILLER,EC AND MILLER,JA,7-SULFOOXYMETHYL-12-METHYLBENZ[A] ANTHRACENE IS AN ELECTROPHILIC MUTAGEN, BUTDOES NOT APPEAR TO PLAY A ROLE IN CARCINOGENESIS BY7,12-DIMETHYLBENZ[A]ANTHRACENE OR 7-HYDROXYMETHYL-12- METHYLBENZ[A]ANTHRACENE,CARCINOGENESIS 12(2):339-347, 1991"
120-36-5,CCRIS,0,-1,,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,"MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICIDES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988"
76215-00-4,CCRIS,1,-1,,CC(=O)OCN(CCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
35483-50-2,GENETOX,0,-1,,COC(=O)CC1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)c4c(O)c5c(O)c6C(=O)OC(CC(=O)OC)Cc6cc5cc4OC,"MUTAT RES 168:69-240,1986"
33942-93-7,EPA1,1,-1,,Cc1ccc2nc3c(ccc4ccccc34)cc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
612-83-9,VITIC,1,-1,,Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
79243-67-7,CCRIS,0,1,,CCCC1(O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
80-40-0,EPA1,1,-1,,CCOS(=O)(=O)c1ccc(C)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108-24-7,VITIC,0,-1,"ACETICANH",CC(=O)OC(=O)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7132-67-4,EPA1,1,-1,,Nc1c2ccccc2nc3ccc(O)cc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15176-29-1,CCRIS,0,-1,,CCC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O,"MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-FORSCH.38(12):1820-1824, 1988"
2453-44-3,CCRIS,0,-1,,O=C(\C=C\c1ccccc1)c2ccc(cc2)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
24684-49-9,EPA3,1,-1,,COc1cc2c3CCC(=O)c3cc(C)c2c4ccccc14,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
533-31-3,EPA1,0,-1,"SESAMOL",Oc1ccc2OCOc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91-22-5,VITIC,1,-1,"AVS-1018,MK-0591,DR9802434",c1ccc2ncccc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
21919-05-1,EPA1,1,-1,"CB-1954",NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M209,EPA1,1,-1,,CC(=C)C(=O)OC[C@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M425,EPA1,0,-1,,CC\C=C\[C@@H](CC)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
49852-84-8,EPA1,0,-1,,ClCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
101-83-7,VITIC,0,-1,"DICYCLOHA",C1CCC(CC1)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99026-65-0,EPA1,1,-1,,CC(=O)Nc1cc(O)c2ccc3cccc4ccc1c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
619-67-0,CCRIS,0,-1,,NNc1ccc(cc1)C(=O)O,"WALTON,K, COOMBS,MM, WALKER,R AND IOANNIDES,C, BIOACTIVATION OFMUSHROOM HYDRAZINES TO MUTAGENIC PRODUCTS BY MAMMALIAN AND FUNGAL ENZYMES,MUTAT. RES. 381(1):131-139, 1997"
81593-13-7,CCRIS,1,-1,,CCOP(=O)(OCC)N1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
2363-23-7,CCRIS,1,-1,,CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-],"KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICIENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987"
29122-68-7,CCRIS,0,-1,"ATENOLOL",CC(C)NCC(O)COc1ccc(CC(=O)N)cc1,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
620-22-4,VITIC,0,-1,,Cc1cccc(c1)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
506-21-8,CCRIS,0,-1,"LINOLELAI",CCCCC\C=C\C\C=C\CCCCCCCC(=O)O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y85"
96-34-4,EPA1,0,-1,,COC(=O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
535-80-8,VITIC,0,-1,"CLBZOATEM",OC(=O)c1cccc(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106-46-7,VITIC,0,-1,"DICLBENZP",Clc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
146724-31-4,CCRIS,0,-1,,OCc1cc2ccc3cccnc3c2[nH]1,"FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):1513-1528, 1992"
23255-93-8,EPA3,1,-1,,CCN(CC)CCNc1ccc(COS(=O)(=O)C)c2Sc3ccccc3C(=O)c12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
153654-35-4,CCRIS,0,-1,,Oc1ccc2c3ccccc3[nH]c2c1[N+](=O)[O-],"HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993"
874-42-0,VITIC,0,-1,,Clc1ccc(C=O)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
74339-99-4,EPA1,1,-1,,Oc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
609-65-4,EPA1,1,-1,,ClC(=O)c1ccccc1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
312304-87-3,CCRIS,1,-1,,CC(=O)OCN(CCCCl)N=O,"ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000"
NOCAS_M38,EPA1,1,-1,,COc1cc(O)c2C(=O)c3c(OC)cc4O[C@@H]5OC=C[C@H]5c4c3Oc2c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
77784-21-5,EPA1,1,-1,,COc1ccc2c(cc3N(C)C(=O)C(=O)c4cc5OCOc5c2c34)c1OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56803-37-3,VITIC,0,-1,,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M236,EPA1,1,-1,,C[C@@H](Br)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4569-77-1,EPA1,1,-1,,Nc1cc2nc3ccccc3nc2cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
6111-78-0,EPA1,1,-1,,Cc1cccc2cc3ccc4ccccc4c3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
34549-30-9,VITIC,1,-1,,OCC(CO)(CCBr)CCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
76-03-9,VITIC,0,-1,"TRICLOROA",OC(=O)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
130965-73-0,CCRIS,1,-1,,OS(=O)(=O)OCc1ccc2ccc3cccc4ccc1c2c34,"SURH,YJ, BLOMQUIST,JC,"
7473-93-0,CCRIS,0,-1,,[O-][N+](=O)c1ccccc1\C=C\C(=O)c2ccccc2,"MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987"
2429-73-4,EPA1,1,-1,,Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(O)c2c1)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M563,EPA1,0,-1,,CCCCCCCCCC[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
129176-04-1,CCRIS,1,-1,,ClC1OC1CBr,"PEARSON,PG, OMICHINSKI,JG, MYERS,TG, SOEDERLUND,EJ, DYBING,E ANDNELSON,SD, METABOLIC"
28804-88-8,VITIC,0,-1,,Cc1ccc2ccccc2c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
119-93-7,VITIC,1,-1,"TOLIDINE",Cc1cc(ccc1N)c2ccc(N)c(C)c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
50-06-6,EPA1,1,-1,"BARBEXACL,PHENOBACA,PHENOBAMG,PHENOBARB,PHENOBAAM,PHENOBDIE,PHENOETDA,PHENOBARN,PHENOBASP,PHENOTEAM,PHENOBNMG",CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5397-37-5,CCRIS,1,-1,,[O-][N+](=O)c1ccc2Cc3ccccc3c2c1,"WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION"
4809-35-2,CCRIS,0,-1,,CC(C)(c1ccc(OCC(O)CCl)cc1)c2ccc(OCC(O)CCl)cc2,"SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001"
786-66-3,EPA3,1,-1,,O=C1CCc2c1ccc3c2ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
484-47-9,EPA1,1,-1,,c1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111380-09-7,CCRIS,1,-1,,Cn1cnc(N=O)c1c2ccccc2,"EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988"
95307-47-4,CCRIS,0,-1,,CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4O)C(=O)O,"COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988"
18031-40-8,CCRIS,0,-1,"PERILLALD",CC(=C)C1CCC(=CC1)C=O,"FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994"
87-86-5,VITIC,0,-1,"PENTACHLO",Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
139953-96-1,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCCCO,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
774-15-2,CCRIS,0,-1,,CC(C)Nc1snc2ccccc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
51410-45-8,CCRIS,1,-1,,COc1ccc(CC2CO2)cc1,"ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987"
23590-73-0,CCRIS,1,-1,,NNc1nncc2cccnc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
91-68-9,VITIC,1,-1,,CCN(CC)c1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
924-42-5,VITIC,0,-1,,OCNC(=O)C=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
125239-64-7,EPA1,1,-1,,COc1cc2nc3cc(N)c(OC)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98046-74-3,CCRIS,1,-1,,Cc1cccn2c1nc3c(C)c(cnc23)[N+](=O)[O-],"N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION"
4291-30-9,CCRIS,0,-1,,Oc1c(cccc1[N+](=O)[O-])c2ccccc2,"SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985"
619-73-8,CCRIS,0,-1,,OCc1ccc(cc1)[N+](=O)[O-],"JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995"
68906-23-0,CCRIS,1,-1,,Clc1cc(Cl)c(Oc2ccc(NC=O)cc2)c(Cl)c1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
113124-69-9,EPA1,1,-1,,COC1=CC(=O)c2c([nH]cc3c4CCCCc4nc23)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90147-18-5,CCRIS,1,-1,,CCCOC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
1070-13-9,EPA1,1,-1,,CCCC(=C)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-31-0,VITIC,0,-1,"IPROPLATI,ISOPROAMI,JM-147,JM-6",CC(C)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
82486-82-6,EPA1,1,-1,,CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4698-96-8,CCRIS,1,-1,,C(Oc1ccc(cc1)c2ccccc2)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
1477-42-5,EPA3,0,-1,,Cc1cccc2sc(N)nc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
14625-58-2,CCRIS,0,-1,,Cc1cccc(c1)c2oc3ccccc3n2,"UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995"
99601-31-7,EPA1,1,-1,,CCn1c(N)nc2c3nc(C)cnc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M108,EPA1,1,-1,,O=C1N(C[C@H]2CO2)C(=O)N(C[C@H]3CO3)C(=O)N1C[C@H]4CO4,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86853-91-0,EPA1,1,-1,,O=C1c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7059-24-7,CCRIS,0,-1,,COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)C)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC6CC(OC7CC(OC8CC(C)(O)C(OC(=O)C)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)C(O)C(C)O,"SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985"
99601-33-9,CCRIS,1,-1,,CCn1c(N)nc2c3cccnc3ccc12,"JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985"
13838-16-9,EPA2,0,-1,"ENFLURANE",FC(F)OC(F)(F)C(F)Cl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
29086-39-3,CCRIS,0,-1,,Cl\C=C(/Cl)\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
90509-02-7,CCRIS,0,-1,"LUXABENDA",COC(=O)Nc1nc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2[nH]1,"ORTIZ,AI, POLLASTRINI,MT, BAREA,M AND ORDONEZ,D, BACTERIAL MUTAGENICEVALUATION OF LUXABENDAZOLE, A NEW BROAD SPECTRUM ANTHELMINTIC, WITH THESALMONELLA TYPHIMURIUM HIS- AND THE ESCHERICHIA COLI TRYP- REVERSION TESTS,MUTAGENESIS 11(1):27-31, 1996"
110783-84-1,CCRIS,0,-1,,COc1cc(N)cc(OC)c1N,"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
148174-24-7,CCRIS,0,-1,,ClCCCC(=O)\N=C\1/SN(C(=O)CCCCl)c2ccccc12,"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
594-20-7,CCRIS,0,-1,,CC(C)(Cl)Cl,"TORNERO-VELEZ,R ROSS,MK GRANVILLE,C LASKEY,J JONES,JP DEMARINI,DM ANDEVANS,MV, METABOLISM AND MUTAGENICITY OF SOURCE WATER CONTAMINANTS1,3-DICHLOROPROPANE AND 2,2-DICHLOROPROPANE, DRUG METABOL. DISPOS. 32(1):123-131, 2004"
NOCAS_M15,EPA1,1,-1,,CCOC(=O)[C@@H](C)C[C@](C)(C[C@H](C[C@@](C)(C[C@@H](C[C@](C)(CC)C(=O)O)C(=O)OCC)C(=O)O)C(=O)OCC)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13014-24-9,VITIC,1,-1,,Clc1ccc(cc1Cl)C(Cl)(Cl)Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
540-80-7,EPA1,1,-1,,CC(C)(C)ON=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
104-91-6,EPA1,1,-1,,Oc1ccc(cc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
62450-07-1,EPA3,1,-1,,CC1=NC(=C[C@H]2[C@@H]1Nc3ccccc23)N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2318-18-5,CCRIS,1,-1,,C\C=C\1/CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C)CCC(OC1=O)C23O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
84-79-7,EPA1,0,-1,"LAPACHOL",CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
481-73-2,CCRIS,1,-1,,OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1,"MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990"
26306-61-6,EPA1,1,-1,,Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
132898-07-8,EPA1,1,-1,,Cc1cc2nc(C)c(C)nc2c3nc(N)n(C)c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99240-68-3,CCRIS,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)c4ccccc4,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
26078-25-1,EPA1,0,-1,,CCNc1cc2OC(=O)C=C(C)c2cc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88381-44-6,CCRIS,0,-1,,OC(=O)C1CSCN1N=O,"UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984"
1122-58-3,EPA1,0,-1,"DIMEAMIP4",CN(C)c1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61421-83-8,EPA1,1,-1,,Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50330-59-1,CCRIS,0,-1,"450247",CN(C)C(=O)c1nc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n2n1,"WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987"
68-11-1,VITIC,0,-1,"THIOGSBNA,AUROGLYCA,THIOGBINA,THIOGCTCA,THIOGCTSR,THIOGLYCO",OC(=O)CS,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
538-23-8,VITIC,1,-1,"SEFSOL668",CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5466-84-2,VITIC,1,-1,,[O-][N+](=O)c1ccc2C(=O)OC(=O)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M2,EPA1,1,-1,,NC(=O)C[C@H]1CO1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19408-84-5,EPA1,1,-1,"DIHCAPSAI",COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M496,EPA1,0,-1,,O[C@H](C#N)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50502-17-5,CCRIS,0,-1,,CC(=O)Nc1ccc2ccccc2n1,"JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991"
80-71-7,EPA1,0,-1,,CC1=C(O)C(=O)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-30-5,EPA1,0,-1,,CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56-05-3,EPA1,0,-1,"PY-11",Nc1nc(Cl)cc(Cl)n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
41533-75-9,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c(Cl)nsc12,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
173450-37-8,CCRIS,0,-1,,CCN(CC)C(=O)c1cc(Cc2ccc(N)c(c2)C(=O)N(CC)CC)ccc1N,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
24752-66-7,CCRIS,0,-1,,CC(Cl)C(=O)NCc1ccccc1,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
67-99-2,CCRIS,0,-1,"GLIOTOXIN",CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3,"NIEMINEN,SM MAKI-PAAKKANEN,J HIRVONEN,MR ROPONEN,M AND VON WRIGHT,A,GENOTOXICITY OF GLIOTOXIN, A SECONDARY METABOLITE OF ASPERGILLUS FUMIGATUS, IN ABATTERY OF"
632-99-5,EPA3,1,-1,,Cc1cc(ccc1N)C(=C2C=CC(N)C=C2)c3ccc(N)cc3,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
7330-46-3,CCRIS,0,-1,,Nc1ccc(Cc2ccc(N)c(c2)C(=O)O)cc1C(=O)O,"TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995"
34627-78-6,EPA3,1,-1,,CC(=O)O[C@H](C=C)c1ccc2OCOc2c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
100527-20-6,CCRIS,1,-1,,[O-][N+](=O)c1ccc2ccc3ccc(cc3c2c1)[N+](=O)[O-],"SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996"
119169-78-7,CCRIS,0,1,,CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O,"WANG,XL, ZHEN,WJ, WU,HY, FENG,J AND TU,ZH, MUTAGENICITY TESTS ONEPRISTERIDE IN VITRO AND IN VIVO, ZHONGGUO YAOLI XUEBAO 19(6):569-572,1998"
100325-51-7,EPA1,0,-1,"CP-67015",CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccncc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
94500-43-3,CCRIS,0,-1,,OCc1cc2c3ccccc3cc4ccc5cccc1c5c24,"BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985"
583-78-8,VITIC,0,-1,,Oc1cc(Cl)ccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
16311-38-9,EPA1,1,-1,,[O-][N+](=O)c1ccc(cc1)c2nc3sccn3c2[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
16561-29-8,EPA3,0,-1,,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@]3(O)[C@H]2C=C(C)C3=O)[C@H]4C(C)(C)[C@@]14OC(=O)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
136379-59-4,CCRIS,0,-1,,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,"GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991"
19057-60-4,CCRIS,0,1,,CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O,"KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989"
286-75-9,CCRIS,0,-1,,C1CC2OC2CCC3OC13,"VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990"
38707-70-9,CCRIS,1,-1,,O=Cc1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
1817-73-8,VITIC,1,-1,,Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3387-36-8,CCRIS,0,-1,,OC1C(O)C(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O,"FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992"
4568-36-9,CCRIS,0,-1,"BITHIONSU",Oc1c(Cl)cc(Cl)cc1S(=O)(=O)c2cc(Cl)cc(Cl)c2O,"MOUROT,D AND MOUROT,A, MUTAGENICITY OF BITHIONOL SULFOXIDE AND ITSMETABOLITES IN THE SALMONELLA/MAMMALIAN MICROSOME TEST, MUTAT. RES.188(1):53-55, 1987"
133762-80-8,CCRIS,1,-1,,CC1=CN(CC(O)CN=N#N)C(=O)NC1=O,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
95-64-7,VITIC,1,-1,,Cc1ccc(N)cc1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
71-58-9,CCRIS,0,1,,CC1CC2C(CCC3(C)C2CCC3(OC(=O)C)C(=O)C)C4(C)CCC(=O)C=C14,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992"
492-27-3,EPA1,0,-1,"KYNURENAT,DR9802354",OC(=O)c1cc(O)c2ccccc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
138245-73-5,CCRIS,1,-1,,OC(CN=N#N)C(O)C(O)C(O)C(=O)O,"JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIMILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991"
117135-59-8,CCRIS,1,-1,,CCCCN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
304-81-4,CCRIS,1,-1,,[O-][n+]1c2ccccc2nc3ccccc13,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
110419-21-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2cccc3c4ccccc4c1c23)[N+](=O)[O-],"SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991"
NOCAS_M262,EPA1,1,-1,,CN1c2ccccc2C(=O)c3c(O)cc4O[C@H](Cc4c13)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3930-19-6,EPA1,1,-1,"RUFOCROMO",COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17233-93-1,CCRIS,0,-1,,CC(C)[C@@](O)([C@@H](C)O)C(=O)O,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
NOCAS_M322,EPA1,0,-1,,OC(=O)C1=NN(C(=O)[C@H]1N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142438-61-7,CCRIS,0,-1,,NC(=O)C12OC1C(O)(NC2=O)c3ccccc3,"KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992"
2814-77-9,EPA3,1,-1,,Oc1ccc2ccccc2c1N=Nc3ccc(cc3Cl)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
91598-92-4,CCRIS,1,-1,,CC(=O)Nc1ccc2ccc3ccc(O)c4ccc1c2c34,"SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996"
92-94-4,EPA1,0,-1,,c1ccc(cc1)c2ccc(cc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M348,EPA1,0,-1,,CCCC[C@@H](CC)COS(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
110-00-9,EPA2,0,-1,,o1cccc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
71382-50-8,CCRIS,1,-1,,N1C2C1c3cc4ccccc4c5ccc6cccc2c6c35,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
123392-56-3,CCRIS,0,-1,,NC(CCC(=O)NC(CSC(=O)NCCO)C(=O)NCC(=O)O)C(=O)O,"STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GLUTATHIONE, MUTAT. RES.206(4): 459-465, 1988"
68743-68-0,EPA1,1,-1,,CCOC(=O)N(CCCC(=O)c1cccnc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7213-98-1,CCRIS,0,-1,,CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)C,"CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985"
89930-59-6,CCRIS,1,-1,,CCCn1cc2CC3C(C=C(C)CN3C)c4cccc1c24,"GLATT,H, EICH,E, PERTZ,H, BECKER,C AND OESCH,F, MUTAGENICITYEXPERIMENTS ON AGROCLAVINES, NEW NATURAL ANTINEOPLASTIC COMPOUNDS, CANCER RES.47(7):1811-1814, 1987"
2980-32-7,EPA1,1,-1,,Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
631-64-1,VITIC,1,-1,,OC(=O)C(Br)Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
38412-38-3,CCRIS,0,-1,,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)c(cc3ccccc23)C(=O)O,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
38915-49-0,EPA3,1,-1,,NCCN(CCCl)c1c2ccccc2nc3c1ccc4ccccc34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
62641-66-1,EPA3,1,-1,,O=NN1CCCNC1=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
102-08-9,VITIC,0,-1,,S=C(Nc1ccccc1)Nc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1421-63-2,VITIC,1,-1,,CCCC(=O)c1cc(O)c(O)cc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
112022-08-9,EPA1,1,-1,,CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Oc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
604-35-3,CCRIS,0,1,,CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C,"ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991"
79-81-2,EPA1,0,-1,"RETINOLPA",CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111238-10-9,CCRIS,1,-1,,Cc1c2ccccc2cc3ccc4C(=O)C(=O)C=Cc4c13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
121111-61-3,CCRIS,1,-1,,COc1ccc(cc1OC)c2nc(c3ccc(C)cc3)c([nH]2)c4ccc(C)cc4,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
66931-57-5,CCRIS,1,-1,,C(OCc1cccc2ccccc12)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
504-88-1,EPA2,1,-1,"NITRPRAT3",OC(=O)CC[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
63041-90-7,CCRIS,1,-1,,[O-][N+](=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45,"ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION"
90421-84-4,CCRIS,0,-1,,O=C1N(CC2CO2)Sc3ccccc13,"ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991"
6957-71-7,EPA1,1,-1,,O=CNc1ccc2c(Cc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133502-50-8,EPA1,0,-1,,CN(C)c1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25917-89-9,CCRIS,1,-1,,Cc1cc(N)c(cc1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
1198-27-2,EPA1,0,-1,,Nc1c(O)ccc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
35142-05-3,EPA1,1,-1,"ARISTOLAT",COc1cccc2c1ccc3c(cc4OCOc4c23)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87919-37-7,CCRIS,0,-1,,CN(CCO)C(=O)Nc1ccc(Cl)c(Cl)c1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
99601-32-8,CCRIS,1,-1,,CCn1c(N)nc2c3cccnc3cc(C)c12,"JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985"
75605-59-3,EPA1,1,-1,,C[n+]1c2ccccc2cc3c(N)cccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147151-67-5,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OC(=O)\C=C\c5cccc(c5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
131862-18-5,CCRIS,1,-1,,CN(C)CCNC(=O)c1ccc2ccc3cccnc3c2n1,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
85-48-3,EPA1,0,-1,,OS(=O)(=O)c1cccc2cccnc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24903-46-6,EPA1,1,-1,,c1ccc2c(c1)ccc3cc4ccc5ccncc5c4cc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
70-54-2,CCRIS,1,-1,"CULYSINAT,FOSFOMLYS,LYSINECU,LYSINE-ZN,VAL-781",NCCCCC(N)C(=O)O,"WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997"
10549-22-1,CCRIS,1,-1,,[O-][N+](=O)c1cc2CCc3cccc4CCc(c1)c2c34,"HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTITUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988"
18873-03-5,CCRIS,0,-1,,COc1ccc(cc1)C(=O)C2OC2c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
507-55-1,CCRIS,0,-1,,FC(Cl)C(F)(F)C(F)(F)Cl,"BROCK,WJ, SHIN-YA,S, RUSCH,GM, HARDY,CJ AND TROCHIMOWICZ,HJ,INHALATION TOXICITY AND GENOTOXICITY OF HYDROCHLOROFLUOROCARBON (HCFC)-225CA ANDHCFC-225CB, J. APPL. TOXICOL. 19(2):101-112, 1999"
52819-96-2,CCRIS,1,-1,,COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(O)CC5=O)c14,"YOURTEE,DM AND KIRK-YOURTEE,CL, THE MUTAGENICITY OF AFLATOXIN Q1 TOSALMONELLA TYPHIMURIUM TA 100 WITH OR WITHOUT RAT OR HUMAN LIVER MICROSOMALPREPARATIONS, RES. COMMUN. CHEM. PATHOL. PHARMACOL. 54(1):101-113,1986"
56299-00-4,CCRIS,1,-1,,CC1C(OC(=O)C)C2OC2C3=CC(=O)C4(CC13C)OC4(C)C=O,"LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983"
121111-59-9,CCRIS,1,-1,,Cc1ccc(cc1)c2nc([nH]c2c3ccc(C)cc3)c4ccc(C)cc4C,"MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000"
86674-49-9,CCRIS,1,-1,,Oc1cc(c2ccc3cccc4ccc1c2c34)[N+](=O)[O-],"CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989"
7068-83-9,EPA3,1,-1,,CCCCN(C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
39093-14-6,CCRIS,0,-1,"DIOSPDIME",COc1cc(C)cc2C(=O)C(=CC(=O)c12)c3c(C)cc4C(=O)C=CC(=O)c4c3OC,"HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995"
98-01-1,EPA1,1,-1,"FURFURAL",O=Cc1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4245-77-6,CCRIS,1,-1,,CCN(N=O)C(=N)N[N+](=O)[O-],"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
90301-92-1,CCRIS,0,-1,,Cl\C=C\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985"
609-19-8,VITIC,0,-1,,Oc1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23184-66-9,CCRIS,1,-1,,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,"MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982"
2244-21-5,EPA1,0,-1,,ON1CN(Cl)CN(Cl)C1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M509,EPA1,0,-1,,CCCC[C@@H](CC)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
55557-02-3,EPA1,1,-1,,COC(=O)C1=CCCN(C1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
36097-31-1,CCRIS,0,-1,,CN(CCO)C(=O)Nc1ccccc1,"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
640-15-3,EPA1,0,-1,,CCSCCSP(=S)(OC)OC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
71989-02-1,CCRIS,1,-1,,Cc1c2ccccc2cc3c4C=CC(=O)C(=O)c4ccc13,"FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3):55-72, 1995"
13523-86-9,CCRIS,0,-1,"PINDOLOL",CC(C)NCC(O)COc1cccc2[nH]ccc12,"OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983"
60657-25-2,CCRIS,1,-1,,OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
10540-29-1,CCRIS,0,-1,,CC\C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)\c3ccccc3,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
548-39-0,EPA1,1,-1,,O=C1C=Cc2cccc3cccc1c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18774-85-1,EPA2,1,-1,,CCCCCCN(N=O)C(=O)N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
97-63-2,VITIC,0,-1,,CCOC(=O)C(=C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
26780-96-1,VITIC,0,-1,,CC1C(C)(C)Nc2ccccc2C1(C)C3C(C)(C)Nc4ccccc4C3(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2687-40-3,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(cc2)[N+](=O)[O-])cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
57-47-6,CCRIS,0,-1,,CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1,"ORNER,GA, SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OFPHYSOSTIGMINE FREE BASE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITYTEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-389:TOXICOLOGYSER-243, JULY1989"
619-72-7,CCRIS,0,-1,,[O-][N+](=O)c1ccc(cc1)C#N,"SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986"
768-52-5,EPA1,0,-1,,CC(C)Nc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
113698-23-0,EPA1,1,-1,,Cc1nc2C(=O)C(=CC(=O)c2c3[nH]c4ccccc4c13)N5CC5,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2466-76-4,EPA1,0,-1,"ACIMIDAZ1",CC(=O)n1ccnc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M573,EPA1,0,-1,,CC1(C)C[C@H](C[C@](C)(CN=C=O)C1)N=C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
147293-15-0,EPA1,1,-1,,Cn1c(N)nc2c3ccncc3ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5392-40-5,EPA3,0,-1,"CITRAL",CC(=CCC\C(=C/C=O)\C)C,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
114899-77-3,EPA1,1,-1,,COc1cc2c(CCN[C@]23CSC4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
962-32-3,CCRIS,1,-1,,O1C2C1c3cc4ccccc4cc3c5ccccc25,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
199536-79-3,CCRIS,1,-1,,BrC(Br)C1=C(Br)C(=O)OC1,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
89925-00-8,CCRIS,1,-1,,CC1(CO1)C(=O)N,"HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985"
122-39-4,VITIC,0,-1,"DIPHENYLA",N(c1ccccc1)c2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
105708-80-3,EPA1,1,-1,,OCc1c2ccccc2cc3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67151-57-9,EPA1,0,-1,,Cc1ccc(cc1N=[N+]([O-])c2cc(ccc2C)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M132,EPA1,1,-1,,C[C@@H]1CNC(=O)N1c2ncc(s2)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M571,EPA1,0,-1,,CCCC[C@@H](CC)COP(=O)(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
105-11-3,VITIC,1,-1,,ONc1ccc(cc1)N=O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
51489-62-4,CCRIS,1,-1,,Clc1ccc(Oc2ccc(NC=O)cc2)cc1,"MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995"
125974-08-5,CCRIS,1,-1,,OC1OC(=O)C(=C1CCl)Cl,"LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENTS,CHEM. RES. TOXICOL.10(12):1427-1436, 1997"
82-62-2,VITIC,0,-1,,Oc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
550-60-7,CCRIS,1,-1,,Oc1ccc2ccccc2c1[N+](=O)[O-],"SUZUKI,J, WATANABE,T AND SUZUKI,S, FORMATION OF MUTAGENS BYPHOTOCHEMICAL REACTION OF 2-NAPHTHOL IN AQUEOUS NITRITE SOLUTION, CHEM. PHARM.BULL. 36(6): 2204-2211, 1988"
56-38-2,EPA2,0,-1,"PARATHION",CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
79642-27-6,CCRIS,1,-1,,Nc1[nH]ccc2nc3ccccc3c12,"LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986"
64091-91-4,EPA1,1,-1,,CN(CCCC(=O)c1cccnc1)N=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
609-15-4,CCRIS,0,-1,"A-21960",CCOC(=O)C(Cl)C(=O)C,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y95"
129812-26-6,CCRIS,1,-1,,CC1=CC(=O)Oc2ccc3OC4(C)OOC4(C)c3c12,"ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. (12):1227-1236,1990"
538-75-0,VITIC,0,-1,"DCCD",C1CCC(CC1)N=C=NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
473-55-2,VITIC,0,-1,,CC1CCC2CC1C2(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
132934-48-6,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1ncc3cnc4ccccc4c23,"UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999"
91-53-2,VITIC,0,-1,"ETHOXYQUI",CCOc1ccc2NC(C)(C)C=C(C)c2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
42373-04-6,EPA1,1,-1,,C[n+]1ccsc1N=Nc2c(c3ccccc3)n(C)c4ccccc24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-33-9,VITIC,0,-1,"AMINOPPHE,CLOFEZONE,PHENYLBUT,PHBUTDIET,PHENYBUGE,PHENYLBUP,PHENYLBQU,PHEBUTHIA",CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
34237-98-4,EPA1,1,-1,,Nc1ccc(cc1Br)c2ccc(N)c(Br)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15687-27-1,CCRIS,0,-1,"IBUPROFEN,IBUPROFAL,DR9603131,IBUPRGUAI,IBUPROLYS,IBUPROMEG,IBUPROFNA,IBUPROFZN",CC(C)Cc1ccc(cc1)C(C)C(=O)O,"OLDHAM,JW, PRESTON,RF AND PAULSON,JD, MUTAGENICITY TESTING OF SELECTEDANALGESICS IN AMES SALMONELLA STRAINS, J. APPL. TOXICOL. 6(4):237-243,1986"
16354-55-5,EPA1,0,-1,,CCc1c2ccccc2c(C)c3ccc4ccccc4c13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1836-75-5,EPA2,1,-1,"NITROFEN",[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
51-43-4,CCRIS,0,-1,"RACEPINEP,RACEPIHCL",CNCC(O)c1ccc(O)c(O)c1,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987"
109-08-0,EPA1,0,-1,,Cc1cnccn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
61695-73-6,EPA3,1,-1,,C1O[C@@H]1c2c3ccccc3cc4ccccc24,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
230-27-3,EPA1,1,-1,,c1ccc2c(c1)ccc3cccnc23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
135-88-6,VITIC,0,-1,"NEOZONED",N(c1ccccc1)c2ccc3ccccc3c2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
58329-89-8,CCRIS,0,-1,,Cc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO,"SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989"
106807-80-1,EPA1,1,-1,,CNC(=O)N(O)C(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
50-27-1,CCRIS,0,1,,CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y96"
994-05-8,VITIC,0,-1,,CCC(C)(C)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1576-87-0,EPA1,1,-1,,CC\C=C\C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
589-18-4,VITIC,0,-1,,Cc1ccc(CO)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
131229-62-4,CCRIS,1,-1,,CCCCON(OC(=O)C)C(=O)c1ccc(Cl)cc1,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
155603-50-2,CCRIS,0,-1,,CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)O,"BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994"
NOCAS_M305,EPA1,1,-1,,CO[C@@H]1C[C@](C)(O)Cc2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
121-32-4,VITIC,0,-1,"ETHYLVANI",CCOc1cc(C=O)ccc1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
62902-12-9,CCRIS,0,-1,,CNc1ccc(cc1)C(=C2C=CC(=NC)C=C2)c3ccc(cc3)N(C)C,"AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462, 1990"
103554-58-1,CCRIS,1,-1,,CN(C)CCNC(=O)c1cccc2c(O)c3ccccc3nc12,"DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2):233-241,1990"
42579-28-2,EPA2,1,-1,,O=NN1CC(=O)NC1=O,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
95152-79-7,CCRIS,1,-1,,Cc1cn2c(c(nc2s1)c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-],"HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986"
124-04-9,VITIC,0,-1,"ADIPATEBI,ADIPATELI,ADIPATPOT,ADIPATE,PIPERAZAD",OC(=O)CCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
57-06-7,EPA1,1,-1,"ALLYLISOT",C=CCN=C=S,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
518-28-5,CCRIS,0,-1,,COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y86"
106-65-0,VITIC,0,-1,"MESUCCINA",COC(=O)CCC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
959-23-9,CCRIS,0,-1,,COc1ccc(cc1)C(=O)\C=C\c2ccccc2,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
28911-01-5,EPA1,0,-1,"TRIAZOLAM",Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
149127-56-0,CCRIS,1,-1,,CN=NC(C)(C)OO,"MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993"
93-68-5,EPA1,0,-1,,CC(=O)CC(=O)Nc1ccccc1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155506-70-0,CCRIS,0,-1,,CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC2COC3(CCCC3)O2)C1c4cccc(Cl)c4,"MUCKOVA,M AND LAZOVA,J, EVALUATION OF VULM 993 MUTAGENICITY IN VITRO,FARM. OBZ. 66(6-7):177-181, 1997"
158470-95-2,CCRIS,1,-1,,CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccc(C)cc14,"RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994"
139953-98-3,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OCC(O)c1ccccc1,"VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1992"
77-90-7,EPA1,0,-1,"TRIBUACCI",CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
389104-62-5,CCRIS,0,-1,,CC(C)c1cc(cc(C(C)C)c1N)c2ccccc2,"GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTAT. RES. 498(1-2):19-37,2001"
142022-84-2,EPA1,1,-1,,O=S1(=O)c2cccc3ccc4c5ccccc5cc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
220168-47-8,CCRIS,1,-1,,O=Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3,"BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001"
108893-58-9,CCRIS,1,-1,,CC1(C)CC2=C(C=O)C3(CC3(C)C(O)C2(O)C1)C=O,"ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989"
585-79-5,EPA1,1,-1,,[O-][N+](=O)c1cccc(Br)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155144-64-2,CCRIS,1,-1,"RO-473359",Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F,"ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC"
166546-23-2,CCRIS,0,-1,,CN1CCN(CC1)c2ccc3[nH]c(CCCCCCc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2,"FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995"
157730-37-5,EPA1,0,-1,,Cn1c(N)nc2nc3cccnc3cc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
25990-37-8,CCRIS,0,-1,,COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C[C@H](C(=C23)C)c4cocc4)[C@@H]5OC(=O)[C@]6(C)C=CC(=O)[C@@]1(C)C56,"UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984"
52315-07-8,CCRIS,0,-1,"CYPERMETH",CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,"SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985"
94339-55-6,CCRIS,1,-1,,OC1CC=Cc2c1cc3ccc4cccc5ccc2c3c45,"CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986"
51410-44-7,EPA2,0,-1,,COc1ccc(cc1)C(O)C=C,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
73391-96-5,CCRIS,0,-1,,CN(Cc1ccccc1)C(=O)CBr,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
580-16-5,EPA1,0,-1,"DR0003887",Oc1ccc2ncccc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
75-15-0,VITIC,0,-1,"CS2",S=C=S,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2031-67-6,CCRIS,0,-1,,CCO[Si](C)(OCC)OCC,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
78281-06-8,EPA1,1,-1,,ON(C=O)c1ccc(cc1)c2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
480-85-3,CCRIS,0,-1,"RETRONECI",OCC1=CCN2CC[C@@H](O)[C@@H]12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
143603-72-9,CCRIS,1,-1,,CCOC(=O)c1[nH]c2ccccc2c1\N=C\c3ccc(cc3)[N+](=O)[O-],"LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICOL. 10(3):151-154,1993"
111955-24-9,CCRIS,0,-1,,CC(=O)OC1COC(Nc2ccc(cc2)C(=O)O)C(OC(=O)C)C1OC(=O)C,"MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 1993"
759-73-9,VITIC,1,-1,"ETHYLNITR",CCN(N=O)C(=O)N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
188970-77-6,CCRIS,1,-1,,[O-][N+](=O)c1cc2[nH]c3cc(c4ccccc4c3c2c5ccccc15)[N+](=O)[O-],"XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997"
13911-90-5,CCRIS,1,-1,,Cc1cccc2nc3c(ccc4ccccc34)cc12,"TANAKA,M, CSURI,K, MOLNAR,J AND MOTOHASHI,N, DIVERSE MUTAGENICITY OFMETHYLBENZ[C]ACRIDINES IN THE DIRECT AMES' SALMONELLA MUTAGENICITY ASSAY,ANTICANCER RES. 16(5A):2837-2842, 1996"
55400-87-8,CCRIS,1,-1,,O1C2C1c3cc4c(cc3c5ccccc25)C6OC6c7ccccc47,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
464-10-8,EPA1,1,-1,,[O-][N+](=O)C(Br)(Br)Br,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68498-25-9,CCRIS,0,-1,,OCC1OC(CC1O)n2cnc3c2ncn4ccnc34,"NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297"
109-16-0,EPA1,0,-1,,CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
82617-23-0,CCRIS,1,-1,,NC(=O)OC1CO1,"PARK,KK, SURH,YJ, STEWART,BC AND MILLER,JA,SYNTHESIS AND PROPERTIES OFVINYL CARBAMATE EPOXIDE, A POSSIBLE ULTIMATE ELECTROPHILIC AND CARCINOGENICMETABOLITE OF VINYL CARBAMATE AND ETHYL CARBAMATE, BIOCHEM. BIOPHYS. RES.COMMUN. 169(3):1094-1098, 1990"
158729-23-8,CCRIS,0,-1,,Clc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
551-92-8,CCRIS,1,-1,"DIMETRIDA,DIMETRIME",Cc1ncc([N+](=O)[O-])n1C,"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
17026-81-2,VITIC,1,-1,,CCOc1ccc(NC(=O)C)cc1N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
103-83-3,EPA1,0,-1,"DR0029640",CN(C)Cc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
518-75-2,EPA1,0,-1,,C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M441,EPA1,0,-1,,CCCCCCCCCC\C=C\[C@H]1CC(=O)OC1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
27032-78-6,EPA1,1,-1,,O=C1NCNC(=O)N1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
60-57-1,EPA1,0,-1,,ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@H]([C@H]5O[C@@H]45)[C@@H]3[C@]1(Cl)C2(Cl)Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
161697-00-3,EPA1,1,-1,,CNc1ccc2nc(C)c(C)nc2c1C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111205-70-0,CCRIS,0,-1,,COC(=O)c1oc(NO)c(c2ccccc2)c1c3ccccc3,"SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991"
143924-52-1,CCRIS,1,-1,,OC1c2cccc3ccc4c5ccccc5cc1c4c23,"GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CHLORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993"
122587-23-9,CCRIS,0,-1,,COC(=O)c1oc(N)c(Cl)c1Cl,"HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995"
67902-33-4,CCRIS,0,-1,,C1CC2=CC3OC3C=C(C1)O2,"STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE AND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996"
97869-39-1,CCRIS,0,-1,,CC[N+](=NC)[O-],"LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985"
97534-21-9,EPA1,0,-1,,O=C(Nc1ccccc1)C2C(=O)NC(=S)NC2=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
99346-51-7,CCRIS,0,-1,,CCCNc1c(C(=O)O)c(Cl)ccc1[N+](=O)[O-],"SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984"
217-59-4,EPA1,1,-1,,c1ccc2c3ccccc3c4ccccc4c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
74014-51-0,CCRIS,0,-1,,CCCC(=O)OC1C(C)OC(CC1(C)OC(=O)CC)OC2C(C)OC(OC3C(CC=O)CC(C)C(O)\C=C/C=C\CC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C,"SONO,A, OYAIDE,K, KOBAYASHI,Y AND YAMAMOTO,H, MUTAGENICITY TESTS ONTMS-19-Q,CHEMOTHERAPHY (TOKYO) 32(SUPPL. 6):222-227, 1984"
98451-51-5,CCRIS,0,-1,,Nc1cccc(c1CO)[N+](=O)[O-],"SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184, 1989"
66-56-8,CCRIS,1,-1,,Oc1cccc(c1[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
111-44-4,EPA2,1,-1,,ClCCOCCCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
64201-68-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(cc1)c2csc(NC=O)n2,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
2381-40-0,EPA1,1,-1,,Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
24246-00-2,CCRIS,1,-1,,[O-][N+](=O)c1cccc2csnc12,"ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED AMINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994"
616-69-3,CCRIS,0,-1,,Cc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-],"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
78-89-7,CCRIS,1,-1,,CC(Cl)CO,"ROSENKRANZ,HS, WLODKOWSKI,TJ AND BODINE,SR,CHLOROPROPANOL, A MUTAGENICRESIDUE RESULTING FROM PROPYLENE OXIDE STERILIZATION, MUTAT. RES. 30(2):303-304,1975"
111467-88-0,CCRIS,1,-1,,CC\C=C\C=C\C=C\C=C\C=C\OC,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
91540-29-3,CCRIS,1,-1,,CCCCCN1C2C1c3ccccc3c4ccccc24,"GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986"
61734-89-2,EPA3,1,-1,,CCCCN(CCC(=O)C)N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
40568-90-9,EPA1,1,-1,,Cc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
114656-95-0,EPA1,1,-1,,COC1=CC(=O)c2[nH]c(C)c3c4ccccc4nc3c2C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102859-52-9,CCRIS,1,-1,,[O-][N+](=O)C1=Cc2ccc3ccc4cccc5cc1c2c3c45,"GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987"
158729-32-9,CCRIS,0,-1,,ONS(=O)(=O)c1cccc2cccnc12,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
55256-55-8,EPA1,1,-1,,COc1c2[C@@H]3C=CO[C@H]3Oc2cc4Oc5c(CCC(C)(C)O)ccc(O)c5C(=O)c14,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1758-68-5,EPA1,1,-1,,Nc1ccc2C(=O)c3ccccc3C(=O)c2c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7247-89-4,EPA3,1,-1,,C[C@@H]1CCCCN1N=O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
50-65-7,EPA1,1,-1,"NICLOSAMI,NICLOSAMO,NICLOSAPI",Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
39007-51-7,CCRIS,0,-1,,OCC1OC(C(O)C1O)n2cnc3c2ncn4ccnc34,"NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297"
95860-07-4,EPA1,0,-1,,Cc1ccc(cc1NO)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
29385-43-1,CCRIS,0,-1,,Cc1cccc2[nH]nnc12,"ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988"
85060-01-1,CCRIS,0,-1,,CC(O)C(C)[N+](=O)[O-],"CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSAY, MUTAT. RES.261(3):197-207, 1991"
108-22-5,EPA1,0,-1,,CC(=C)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103878-84-8,CCRIS,0,-1,"RO-196327",NCCNC(=O)c1ccc(Cl)cn1,"GOCKE,E, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITY STUDIES OFLAZABEMIDE, YAKURI TO CHIRYO 22(SUPPL. 11):S2825-S2847, 1994"
64-75-5,EPA1,0,-1,,CN(C)[C@H]1[C@H]2C[C@H]3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
211-91-6,EPA1,1,-1,,C1=Cc2c3c1cccc3cc4ccc5ccccc5c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
28322-02-3,VITIC,1,-1,,CC(=O)Nc1cccc2Cc3ccccc3c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
36059-21-9,VITIC,0,-1,,Cc1c(C)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109143-18-2,CCRIS,1,-1,,COc1ccc(N(CCCl)CCCl)c2oc(cc12)[N+](=O)[O-],"CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES.280(1):9-15, 1992"
172374-57-1,CCRIS,1,-1,,CC(=O)Nc1ccc(Oc2ccc(NO)cc2)cc1,"GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995"
19200-30-7,CCRIS,0,-1,,CCN(CC)C(=S)SC1OC(CO)C(O)C(O)C1O,"LEE,BH, RYU,EK, LEE,S, KIM,KR, SHIM,SK, PARK,J AND RYU,JC,MUTAGENICITY STUDY OF DISULFIRAM DERIVATIVES IN SHORT TERM TESTS,KOREAN J.TOXICOL. 10(2):351-358, 1994"
31335-69-0,EPA1,0,-1,,ON(C=O)c1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1191-41-9,EPA3,1,-1,"ETLINOLEN",CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
22316-47-8,EPA1,0,-1,"CLOBAZAM",CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
57781-14-3,EPA1,0,1,,CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)Br)OC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
868-77-9,EPA1,0,-1,"HOETMETHA,DR9510529",CC(=C)C(=O)OCCO,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
86247-86-1,CCRIS,0,-1,"DENITRONI",CC(C)NCC(O)COc1cccc2CC(O)COc12,"HATTORI,Y, NAGOYA,T, KOSHI,T AND ODA,T, MUTAGENICITY TESTS OFNIPRADILOL (K-351), OYO YAKURI 30(2):293-298, 1985"
7481-89-2,EPA3,1,-1,,NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO)O2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
22868-29-7,CCRIS,0,-1,,Clc1cccc(c1)c2oc3ccccc3n2,"UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995"
591-27-5,VITIC,1,-1,"AMINOPHEM",Nc1cccc(O)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
515-46-8,CCRIS,1,-1,,CCOS(=O)(=O)c1ccccc1,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
6471-49-4,EPA2,1,-1,,COc1ccc(cc1N=Nc2c(O)c(cc3ccccc23)C(=O)Nc4cccc(c4)[N+](=O)[O-])[N+](=O)[O-],"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
163275-59-0,CCRIS,1,-1,,Fc1cc2cccnc2c3ccccc13,"SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE NUCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997"
NOCAS_M5,EPA1,1,-1,,N\N=C\1/N=NC=C2C=CC=C[C@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
88-88-0,VITIC,1,-1,,[O-][N+](=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78-78-4,VITIC,0,-1,,CCC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
120143-20-6,CCRIS,1,-1,,NC(CCN=[N+]=[N-])C(=O)O,"MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989"
53956-04-0,CCRIS,0,-1,,CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O,"PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991"
162022-88-0,CCRIS,1,-1,,NNc1nncc2cnccc12,"MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995"
99-65-0,VITIC,1,-1,,[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
82-45-1,VITIC,1,-1,,Nc1cccc2C(=O)c3ccccc3C(=O)c12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106532-76-7,CCRIS,1,-1,,[O-][N+](=O)c1ccc2N(S\C(=N/C(=O)c3ccccc3[N+](=O)[O-])\c2c1)C(=O)c4ccccc4[N+](=O)[O-],"ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-BENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990"
21466-07-9,EPA1,0,-1,"BROMOPHEN",Oc1c(Br)cc(Br)cc1c2cc(Br)cc(Br)c2OP(=O)(O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51787-42-9,EPA1,1,-1,,Cc1cc(C)c2nc3c(ccc4ccccc34)c(C)c2c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
NOCAS_M512,EPA1,0,-1,,CCCC[C@@H](CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59405-70-8,CCRIS,1,-1,,COc1ccc(cn1)N=Nc2ccc(cc2)N(C)C,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
23702-49-0,EPA1,0,-1,,O=C1Oc2cccc3ccc4cccc1c4c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2150-55-2,EPA3,0,-1,,NC1=N[C@@H](CS1)C(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
709-49-9,CCRIS,1,-1,,[O-][N+](=O)c1ccc(I)c(c1)[N+](=O)[O-],"GUPTA,RL, SAINI,BHK AND JUNEJA,TR, NITROREDUCTASE INDEPENDENTMUTAGENICITY OF 1-HALOGENATED-2,4-DINITROBENZENES, MUTAT. RES. 381(1):41-47,1997"
115689-52-6,CCRIS,1,-1,,Nc1nc2c(CCc3ncccc23)s1,"KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992"
2835-97-4,EPA1,0,-1,,Cc1cccc(O)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
92758-43-5,EPA1,1,-1,,Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
142741-09-1,CCRIS,1,-1,,[O-][N+](=O)c1cc(c2[nH]c3cnc(cc3c2c1)[N+](=O)[O-])[N+](=O)[O-],"SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992"
112-27-6,VITIC,1,-1,"TRIETHGLY",OCCOCCOCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1806-54-8,VITIC,0,-1,,CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
119-06-2,VITIC,0,-1,,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
142-78-9,VITIC,0,-1,,CCCCCCCCCCCC(=O)NCCO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
514-10-3,CCRIS,0,-1,,CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
63104-32-5,EPA1,1,-1,,Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
621-90-9,EPA1,1,-1,,CNc1ccc(cc1)N=Nc2ccccc2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155379-83-2,CCRIS,1,-1,,Cc1cc(N)c(C)c(c1N)[N+](=O)[O-],"SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994"
150-68-5,VITIC,0,-1,"MONURON",CN(C)C(=O)Nc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M329,EPA1,0,-1,"ISOSORBDI",[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
87679-37-6,CCRIS,0,-1,,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O,"ARUGA,F, NAGASAWA,Y, TANAKA,R AND ISHIHARA,R, REVERSE MUTATION TEST OFTRANDOLAPRIL (RU44570) WITH BACTERIA, J. TOXICOL. SCI. 18(SUPPL. 1):177-181,1993"
72-54-8,VITIC,0,-1,"DDD",ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M431,EPA1,0,-1,,C(C(C1CCCCC1)C2CCCCC2)[C@H]3CCCCN3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
15743-13-2,EPA1,0,-1,,ClC1=C(Cl)C(=O)C(Cl)(Cl)C1=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103124-60-3,CCRIS,0,-1,,CCOC(=O)C(=NNc1ccc(cc1Cl)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(Cl)c2)C(=O)OCC,"DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986"
838-95-9,CCRIS,1,-1,,CN(C)c1ccc(\C=C\c2ccccc2)cc1,"SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT   OFFICER , p.Y84"
118430-74-3,VITIC,1,-1,,Cn1nc(cc1N)C2CC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7085-19-0,EPA1,0,-1,,C[C@@H](Oc1ccc(Cl)cc1C)C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
54897-62-0,CCRIS,1,-1,,CCN(CCCCO)N=O,"RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 1979 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAMENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215"
968-81-0,VITIC,0,-1,"ACETOHEXA",CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
NOCAS_M203,EPA1,1,-1,,[O-][N+](=O)c1ccc2[C@H]3O[C@H]3c4cccc5c6ccccc6c1c2c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7085-85-0,VITIC,0,-1,"POLYETCYA",CCOC(=O)C(=C)C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
33389-36-5,CCRIS,1,-1,,OCCNc1nc(nc2ccccc12)c3ccc(s3)[N+](=O)[O-],"MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975"
60259-80-5,CCRIS,1,-1,,Cc1ccc(NN=NCc2ccc(cc2)[N+](=O)[O-])cc1,"AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997"
693-13-0,VITIC,0,-1,,CC(C)N=C=NC(C)C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7570-36-7,EPA1,1,-1,,Nc1ccc(\C=C\c2ccc(Cl)cc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90-30-2,VITIC,0,-1,,N(c1ccccc1)c2cccc3ccccc23,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
24316-91-4,EPA3,1,-1,,NC(=O)c1[nH]cnc1[N+]#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2461-42-9,CCRIS,1,-1,,C(Oc1cccc2ccccc12)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
99007-32-6,CCRIS,0,-1,,Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)ccc3ccccc23,"MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990"
102234-07-1,EPA1,1,-1,,O=C1NC2(CCCCC2)C(=O)N1CCN3CC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
119239-63-3,CCRIS,0,-1,,OC1C2OC2c3c(ccc4ncccc34)C1O,"KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, CANCER RES. 49(1):20-24,1989"
NOCAS_M210,EPA1,1,-1,,OC[C@H](O)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
18296-44-1,EPA1,1,-1,"VALTRATE",CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
13608-87-2,VITIC,1,-1,,CC(=O)c1ccc(Cl)c(Cl)c1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
1622-57-7,EPA1,1,-1,,Cn1c(N)nc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26676-89-1,CCRIS,0,-1,,OC1COC2(O)C1OC(=O)C2(O)Cc3c[nH]c4ccccc34,"MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994"
201-06-9,EPA1,1,-1,,C1=Cc2cc3ccccc3c4cccc1c24,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
120-57-0,VITIC,0,-1,"PIPERONAL",O=Cc1ccc2OCOc2c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
23740-25-2,EPA1,1,-1,"LANUGINOS",COc1ccc2c(c1)C(=O)c3nccc4cc5OCOc5c2c34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
59405-62-8,CCRIS,0,-1,,CN(C)c1ccc(N=Nc2cccnc2)c(NC(=O)C)c1,"SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993"
1172-18-5,VITIC,0,-1,"FLURAZEPA,FAZEPAHCL",CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17696-11-6,VITIC,1,-1,,OC(=O)CCCCCCCBr,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
448-97-5,EPA1,1,-1,,Nc1ccc(cc1F)c2ccc(N)c(F)c2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
133-18-6,VITIC,0,-1,,Nc1ccccc1C(=O)OCCc2ccccc2,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
17418-58-5,VITIC,1,-1,,Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3118-97-6,EPA1,1,-1,"SUDAN-2",Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
21247-98-3,EPA1,1,-1,,OCc1c2ccccc2c3ccc4cccc5ccc1c3c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98601-00-4,CCRIS,1,-1,,Cc1cc2ccccc2c3cc4C=CC(O)C(O)c4cc13,"MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985"
4559-64-2,EPA1,1,-1,,Nc1cc2nc3ccc(Cl)cc3nc2cc1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
14047-09-7,CCRIS,0,-1,,Clc1ccc(cc1Cl)N=Nc2ccc(Cl)c(Cl)c2,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
148193-31-1,EPA1,1,-1,,Nc1cccc2c(Cl)nsc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5234-06-0,CCRIS,1,-1,,C(Oc1ccc2ccccc2c1)C3CO3,"ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988"
23834-30-2,CCRIS,1,-1,,CN(C)CCN(C)N=O,"LIJINSKY,W, KOVATCH,RM AND SAAVEDRA,JE, CARCINOGENESIS AND MUTAGENESISBY N- NITROSO COMPOUNDS HAVING A BASIC CENTER, CANCER LETT. 63(2):101-107,1992"
2851-80-1,EPA1,0,-1,,Cc1ccc2c(Cc3cc(C)ccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
93-58-3,VITIC,0,-1,"MEBENZOAT",COC(=O)c1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
98736-48-2,CCRIS,1,-1,,CN(Cc1cccc(c1)C(F)(F)F)N=O,"SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986"
6334-18-5,EPA1,0,-1,,Clc1cccc(C=O)c1Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
150-69-6,VITIC,0,-1,"DULCIN",CCOc1ccc(NC(=O)N)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
22996-17-4,CCRIS,1,-1,,Nc1ccc(CO)c(c1)[N+](=O)[O-],"MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985"
53950-62-2,CCRIS,0,-1,,ON(C=O)c1ccc(Cl)c(Cl)c1,"MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYPOXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988"
4403-90-1,EPA3,1,-1,,Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
1732-29-2,EPA1,1,-1,,Oc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
96301-34-7,CCRIS,0,1,,CC1=CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
133762-83-1,CCRIS,1,-1,,OC(CN=N#N)Cn1cnc2c(Cl)ncnc12,"GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES INARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991"
128-66-5,VITIC,0,-1,,O=C1c2ccccc2c3ccc4C(=O)c5ccccc5c6ccc1c3c46,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
160543-08-8,CCRIS,1,-1,,Cc1c2ccc(CO)cc2nc3c1ccc4ccccc34,"YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16(4):787-793,1995"
133591-38-5,EPA1,1,-1,,Cc1ccc(C)c2c3cc(ccc3[nH]c12)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
155164-68-4,CCRIS,0,-1,,COc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl,"CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993"
69140-51-8,CCRIS,0,-1,,CCC1OC1c2ccccc2,"KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993"
101-73-5,VITIC,0,-1,,CC(C)Oc1ccc(Nc2ccccc2)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
111070-55-4,CCRIS,1,-1,,[O-][N+](=O)c1oc(\C=N\n2cccn2)cc1,"ALEJANDRE-DURAN,E, CLARAMUNT,RM, SANZ,D, VILAPLANA,MJ, MOLINA,P ANDPUEYO,C, STUDY ON THE MUTAGENICITY OF NIFURTIMOX AND EIGHT DERIVATIVES WITH THEL-ARABINOSE RESISTANCE TEST OF SALMONELLA TYPHIMURIUM, MUTAT. RES. 206(2):193-200, 1988"
NOCAS_M163,EPA1,1,-1,,O[C@@H]1CC(=O)c2c(O)ccc3c4ccc(O)c5C(=O)CC[C@H](c45)[C@@]1(O)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
107673-63-2,EPA1,1,-1,,[O-][N+](=O)C1=Cc2c3ccc4ccccc4c3cc5cccc1c25,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
102-32-9,EPA1,1,-1,"DOPAC",OC(=O)Cc1ccc(O)c(O)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1499-54-3,EPA3,1,-1,,ONC(=O)CNC(=O)c1ccccc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
6792-33-2,CCRIS,0,-1,"ACLAR",FC(=C(F)Cl)F,"GODIN,CS, MYHR,C, LAWLOR,TE, YOUNG,RR AND MURLI,H, GENOTOXICITYASSESSMENT OF CHLOROTRIFLUOROETHYLENE TETRAMER ACID USING A BATTERY OF IN VITROAND IN VIVO/IN VITRO ASSAYS, ARMSTRONG AEROSPACE MEDICAL RESEARCH LABORATORY,WRIGHT- PATTERSON AIR FORCE BASE, REPORT NO. AAMRL-TR-90-069, NTIS AD-A240492,1990"
NOCAS_M567,EPA1,0,-1,,CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91828-72-7,EPA1,1,-1,,O[C@@H]1C=Cc2c(ccc3c4ccccc4c(cc23)[N+](=O)[O-])[C@H]1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
103-34-4,CCRIS,0,-1,"DR0008045",C1CN(CCO1)SSN2CCOCC2,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
14385-22-9,CCRIS,1,-1,,CC(C)C(=O)N(O)c1ccc(Cl)cc1,"WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985"
58139-47-2,EPA2,0,-1,,OCCN(CCO)c1nc(nc2ccccc12)c3cccs3,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
148317-76-4,CCRIS,0,-1,"ORACINE",OCCNCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O,"MARHAN,J, MUTAGENICITY OF CYTOSTATIC DRUGS IN A BACTERIAL SYSTEM. I.AMES TEST, FOLIA MICROBIOL. 40(5):457-461, 1995"
999-29-1,EPA1,1,-1,,CCOC(=O)CNC(=O)C=[N+]=[N-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3366-65-2,EPA1,1,-1,,Nc1ccc2c(ccc3ccccc23)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2386-90-5,EPA3,0,-1,,C1C[C@@H]2O[C@@H]2[C@H]1O[C@H]3CC[C@@H]4O[C@H]34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
139-59-3,EPA1,1,-1,,Nc1ccc(Oc2ccccc2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7209-38-3,CCRIS,0,-1,,NCCCN1CCN(CCCN)CC1,"JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION    CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING    CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF    THE INDUSTRIAL SAFETY AND HEALTH LAW,1996"
687-48-9,EPA1,1,-1,,CCOC(=O)N(C)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
554-14-3,EPA1,0,-1,"METHIOPH2",Cc1cccs1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
10026-04-7,CCRIS,0,-1,,Cl[Si](Cl)(Cl)Cl,"ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988"
67-56-1,VITIC,0,-1,"METHANOL",CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
320-51-4,EPA1,0,-1,,Nc1ccc(Cl)c(c1)C(F)(F)F,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115-07-1,VITIC,1,-1,,CC=C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
5343-65-7,EPA1,0,-1,,Cc1ccc(NC(=O)CBr)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1951-56-0,EPA3,1,-1,,CC(C)NC(=O)\C=C/c1oc(cc1)[N+](=O)[O-],"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
142713-65-3,CCRIS,1,-1,,COc1ccc(CNC(=O)C(C)Br)cc1OC,"DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992"
93673-39-3,EPA1,1,-1,,Oc1cccc2c1ccc3c4C=Cc5cccc(cc23)c45,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
108342-09-2,EPA1,1,-1,,N[C@H](CN=[N+]=[N-])C(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
78859-43-5,CCRIS,1,-1,"BUDRALAZI",CC(=C\C(=N\Nc1nncc2ccccc12)\C)C,"KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985"
58337-49-8,CCRIS,1,-1,,CC(=O)NC(CSCCCl)C(=O)O,"HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERIVATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990"
22506-53-2,EPA1,1,-1,,[O-][N+](=O)c1ccc2c(c1)c3ccc(c4cccc2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
4568-28-9,VITIC,0,-1,"ALSTEARAT,CASTEARAT,CHOLINSTE,CHOLISSAL,CUSTEARAT,MGSTEARAT,DR9500288,NASTEARAT,STEARATE,STEARTROL,ZNSTEARAT",CCCCCCCCCCCCCCCCCC(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
100-32-3,EPA3,1,-1,,[O-][N+](=O)c1ccc(SSc2ccc(cc2)[N+](=O)[O-])cc1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3208-16-0,EPA1,0,-1,,CCc1occc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
111959-96-7,CCRIS,1,-1,,ClC(=C(Cl)\C(=C(/Cl)\SCc1ccccc1)\Cl)Cl,"VAMVAKAS,S, DEKANT,W AND ANDERS,MW, MUTAGENICITY OF BENZYL S-HALOALKYLAND S-HALOALKENYL SULFIDES IN THE AMES TEST, BIOCHEM. PHARMACOL. 38(6):935-939,1989"
10285-07-1,CCRIS,0,-1,,CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12,"YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979"
93-46-9,VITIC,1,-1,,N(c1ccc(Nc2ccc3ccccc3c2)cc1)c4ccc5ccccc5c4,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2698-41-1,EPA2,1,-1,"CSGAS",Clc1ccccc1C=C(C#N)C#N,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
27730-00-3,CCRIS,0,-1,,Brc1ccc(cc1)C2OC2C(=O)c3ccccc3,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
27046-19-1,CCRIS,1,-1,"KETOCYCL4",ClCCN(CCCl)P1(=O)NC(=O)CCO1,"WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELLS, MUTAT. RES.129(1):47-55, 1984"
93-52-7,CCRIS,1,-1,,BrCC(Br)c1ccccc1,"ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987"
17455-21-9,CCRIS,0,-1,,C1CCC2OCCOCCOC3CCCCC3OCCOCCOCCOC2C1,"ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989"
81-15-2,CCRIS,0,-1,,Cc1c(c(C)c(c(c1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-],"NAIR,J, OHSHIMA,H, MALAVEILLE,C, FRIESEN,M, O'NEILL,IK, HAUTEFEUILLE,AAND BARTSCH,H, IDENTIFICATION, OCCURRENCE AND MUTAGENICITY IN SALMONELLATYPHIMURIUM OF TWO SYNTHETIC NITROARENES, MUSK AMBRETTE AND MUSK XYLENE, ININDIAN CHEWING TOBACCO AND BETEL QUID, FOOD CHEM. TOXICOL. 24(1):27-31,1986"
3102-87-2,EPA1,0,-1,"DIAMDUROL",Cc1c(C)c(N)c(C)c(C)c1N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
288-32-4,EPA1,0,-1,"ACIZOLE,COBAZOLE,IMIDAZOLE,KP-418",c1c[nH]cn1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
158729-20-5,CCRIS,0,-1,,Cc1ccccc1NS(=O)(=O)c2cccc3cccnc23,"ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994"
2564-65-0,EPA1,1,-1,,OCc1c2ccccc2c(CO)c3c1ccc4ccccc34,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
5000-65-7,EPA1,0,-1,,COc1cccc(c1)C(=O)CBr,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
68688-86-8,EPA3,1,-1,,Cc1ccc2cc3c4[C@H](O)[C@H](O)C=Cc4ccc3c5CCc1c25,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
155014-06-5,CCRIS,1,-1,,CC(=O)Nc1cccc2cc(F)cnc12,"SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993"
79305-82-1,EPA1,1,-1,,Nc1ccc(\C=C\c2cccc(N)c2)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
90147-21-0,CCRIS,1,-1,,CC(C)OC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
83-72-7,VITIC,1,-1,"LANSONENA,LAWSONE",OC1=CC(=O)C(=O)c2ccccc12,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
4080-31-3,EPA3,1,-1,,Cl\C=C/C[N+]12CN3CN(CN(C3)C1)C2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
96-98-0,VITIC,1,-1,,Cc1ccc(cc1[N+](=O)[O-])C(=O)O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
43000-65-3,EPA1,1,-1,,C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](CC[C@]34C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)[C@@H]1CCC(=O)N2,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
2592-95-2,EPA1,0,-1,"DR9808199",On1nnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
85-22-3,VITIC,0,-1,,CCc1c(Br)c(Br)c(Br)c(Br)c1Br,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
106-51-4,VITIC,0,-1,"BENZOQUIN",O=C1C=CC(=O)C=C1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7782-50-5,EPA2,0,-1,"CHLORINE",ClCl,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
90-15-3,EPA3,0,-1,"NAPHTHOLA",Oc1cccc2ccccc12,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
2589-39-1,EPA1,1,-1,,Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
67910-07-0,EPA1,1,-1,"HOMOBALDR",CC(C)CC(=O)OCc1cocc2c(C=O)ccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
151378-32-4,EPA1,1,-1,,O[C@@H]1[C@@H](O)c2cccc3c4c(ccc5ccccc45)[C@]6(O[C@H]16)c23,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-03-6,VITIC,0,-1,"PIPERONYL",CCCCOCCOCCOCc1cc2OCOc2cc1CCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
563-04-2,VITIC,0,-1,,Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc3cccc(C)c3)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3228-99-7,EPA1,0,-1,,ClCC(CCl)(CCl)CCl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
125847-45-2,CCRIS,0,-1,,OC1C=Cc2ccc3c4ccccc4sc3c2C1O,"MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990"
100-43-6,EPA1,0,-1,,C=Cc1ccncc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
26638-28-8,VITIC,0,-1,,CCCCCCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)C(Cl)CC(=O)OC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
2255-17-6,EPA1,1,-1,,COP(=O)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-02-5,EPA2,0,-1,"PRONETALO,PRONETHCL",CC(C)NCC(O)c1ccc2ccccc2c1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
3114-70-3,CCRIS,0,-1,,N[C@@H]1CC[C@@H](N)CC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
7269-57-0,EPA1,1,-1,,Nc1nc(NO)c2[nH]cnc2n1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51640-90-5,CCRIS,1,-1,,[O-][N+](=O)c1cccc2c1OC(=O)c3ccccc23,"WATANABE,T, KOHAN,MJ, WALSH,D, BALL,LM, DEMARINI,DM AND LEWTAS,J,MUTAGENICITY OF NITRODIBENZOPYRANONES IN THE SALMONELLA PLATE-INCORPORATION ANDMICROSUSPENSION ASSAYS, MUTAT. RES. 345(1,2):1-9, 1995"
2385-85-5,EPA1,0,-1,,ClC1(Cl)[C@@]2(Cl)[C@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@](Cl)([C@@]1(Cl)[C@]35Cl)[C@@]24Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
19246-18-5,CCRIS,1,-1,,NC(CS)C(=O)NCC(=O)O,"STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989"
104671-59-2,EPA1,1,-1,,CNC(=O)ONC(=O)C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
578-46-1,VITIC,0,-1,,Cc1ccc(c(N)c1)[N+](=O)[O-],"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78400-41-6,CCRIS,1,-1,,Cc1ccc2cc3c4ccccc4C5NC5c3c6CCc1c26,"GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 45(6):2600-2607,1985"
394-70-7,EPA1,1,-1,,Fc1ccnc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
479-50-5,EPA1,1,-1,"LUCANTHON,LUCANTHCL",CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
576-26-1,VITIC,0,-1,"DIMEPHE26",Cc1cccc(C)c1O,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
109-87-5,VITIC,0,-1,"METHYLAL",COCOC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
145531-23-3,CCRIS,1,-1,,NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1,"IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENHANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992"
105427-04-1,CCRIS,0,-1,,CCOC(=O)CNC(=O)C(C)(C)Br,"DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986"
123-33-1,EPA2,0,-1,,Oc1ccc(O)nn1,"HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCONGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004"
87-59-2,VITIC,1,-1,,Cc1cccc(N)c1C,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
577-71-9,EPA1,1,-1,,Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
529-19-1,VITIC,0,-1,,Cc1ccccc1C#N,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
140-67-0,VITIC,0,-1,"ESTRAGOLE",COc1ccc(CC=C)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
54083-22-6,EPA1,1,-1,,COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N\NC(=O)c6ccccc6)\C,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
3778-76-5,EPA1,1,-1,"KB-1,TODRALHCL",CCOC(=O)NNc1nncc2ccccc12,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
91182-09-1,CCRIS,1,-1,,CCCCNC(=O)\C=C\c1oc(cc1)[N+](=O)[O-],"STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. INTERACT.53(1-2):145-153, 1985"
427-51-0,CCRIS,0,1,,CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(=O)C,"LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSOME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993"
56-81-5,VITIC,0,-1,"CAPMMCM90,DR0002026,GLYCEROBI,TAGAT-S,ZNMONOGLY",OCC(O)CO,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
99803-60-8,EPA1,1,-1,,COP(=S)(OC)Oc1ccc(N=O)c(C)c1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
128233-25-0,CCRIS,0,-1,,CN1C=CN(COCCC(C)(C)[N+](=O)[O-])C1\C=N\O,"SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-METHYL-3-NITROBUTYLOXYMETHYL)]-IMIDAZOLIUM CHLORIDE (WR#255,737)IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-361:TOXICOLOGYSER-206, MAY 1989"
86711-50-4,CCRIS,0,-1,,O=C(C1OC1c2ccc(Oc3ccccc3)cc2)c4ccccc4,"RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986"
7203-90-9,EPA1,1,-1,,CN(C)N=Nc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
112-95-8,VITIC,0,-1,,CCCCCCCCCCCCCCCCCCCC,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
118-91-2,VITIC,0,-1,"DR9802146",OC(=O)c1ccccc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
85815-37-8,EPA1,0,-1,"450191-S,RILMAZHCL",CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
115091-98-0,CCRIS,1,-1,,CCCC\C=C\C=C\C=C\C=C\C=C\OC,"PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES"
1912-32-9,CCRIS,1,-1,"BUTYLMESI",CCCCOS(=O)(=O)C,"GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005"
3807-77-0,CCRIS,1,-1,,[O-][N+](=O)c1ccc2cccc3CCc1c23,"VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984"
142-04-1,VITIC,0,-1,"ANILINE",Nc1ccccc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
69658-17-9,EPA3,1,-1,,Oc1ccc2C(=O)c3cccc4c(O)ccc(c2c1)c34,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
84-58-2,EPA1,0,-1,,ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51-79-6,EPA1,1,-1,"BIOMER,POLYURETH",CCOC(=O)N,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
17886-25-8,CCRIS,1,-1,,C(N1CCN=N1)c2ccccc2,"SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103,1993"
131431-60-2,CCRIS,0,-1,,CN1C=CN(CCS(=O)(=O)C)C1\C=N\O,"ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL- 3-METHYL-1-(2-METHYLSULFONYLETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/ MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. ARMY MEDICALRESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214317, 1989"
320-67-2,EPA3,1,-1,"AZACYTIDI",NC1=NC(=O)N(C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
3252-43-5,EPA3,1,-1,,BrC(Br)C#N,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
106671-89-0,EPA1,1,-1,,[O-][N+](=O)c1c(nc2sccn12)c3ccc(Cl)cc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
51940-44-4,EPA1,1,-1,"PIPEMIDAT",CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
932-83-2,EPA1,1,-1,,O=NN1CCCCCC1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
30269-02-4,EPA1,1,-1,,Nc1ccc2ccc3ccc(c4ccc1c2c34)[N+](=O)[O-],"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
98-56-6,VITIC,0,-1,,FC(F)(F)c1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
78-98-8,EPA1,1,-1,"METHYLGLY",CC(=O)C=O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
611-06-3,VITIC,1,-1,,[O-][N+](=O)c1ccc(Cl)cc1Cl,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
3087-16-9,EPA1,0,-1,,CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3c(O)c(cc4cc(ccc34)S(=O)(=O)O)S(=O)(=O)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
134998-78-0,CCRIS,1,-1,,CC(=O)Oc1c(OC(=O)C)c2c(ccc3c4ccccc4c5cccc1c5c23)[N+](=O)[O-],"JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1991"
123-01-3,EPA1,0,-1,,CCCCCCCCCCCCc1ccccc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
56681-55-1,CCRIS,0,-1,,CCc1cccc(CC)c1N(COC)C(=O)CO,"TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995"
103667-52-3,CCRIS,0,-1,,CC1CC2=C(C3C(C=C(C)C2=O)C(CCC3=C)C(=C)C)C1=O,"ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987"
121-73-3,CCRIS,0,-1,,[O-][N+](=O)c1cccc(Cl)c1,"KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987"
501-30-4,EPA1,1,-1,,OCC1=CC(=O)C(=CO1)O,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
106-48-9,VITIC,0,-1,"CLPHENOLP",Oc1ccc(Cl)cc1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
7570-86-7,EPA1,1,-1,,O=C([C@H]1O[C@@H]1c2ccccc2)c3ccccc3,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
823-86-9,EPA1,0,-1,,ONc1ccc(Cl)cc1,"KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005"
1982-49-6,EPA3,0,-1,,C[C@@H]1CCCC[C@H]1NC(=O)Nc2ccccc2,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
74992-96-4,CCRIS,0,-1,,Clc1cccc2c1oc3ccccc23,"MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988"
20098-48-0,VITIC,1,-1,,[O-][N+](=O)c1cc(Cl)c(Cl)c(Cl)c1,"JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005"
363-49-5,EPA3,1,-1,,CC(=O)Nc1ccc2c(Cc3cc(O)ccc23)c1,"FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003"
37319-17-8,CCRIS,0,-1,,COC1COC(COCC2COC(OC)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,"NCI/NTP CARCINOGENESIS TECHNICAL REPORT SERIES, NATIONAL CANCERINSTITUTE/NATIONAL TOXICOLOGY PROGRAM, U.S. DEPARTMENT OF HEALTH AND HUMANSERVICES, TR-512 Y02"
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