14 16 0 0 0 0 0 0 0 0 1 V2000 7.3615 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -3.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 20001 > 1 > 20001 > 1_CPDBAS_v5c > C11H9N3 > 183.2122 > defined organic > parent > tested chemical > A-alpha-C > 26148-68-5 > single chemical compound > blank > 9H-pyrido[2,3-b]indol-2-amine > NC1C=CC2=C(N=1)NC3=CC=CC=C23 > NC1C=CC2=C(N=1)NC3=CC=CC=C23 > InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2 > FJTNLJLPLJDTRM-DXMPFREMCP > Carcinogenicity > TD50; Tumor Target Sites > mouse > active > blank > blank > blank > blank > blank > blank > blank > blank > 49.8 > 0.271815959854202 > 35 > TD50 is harmonic mean of more than one positive test > liver; vascular system > liver; vascular system > blank > active > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > blank > active > active > multisite active; multisex active > blank > blank > http://potency.berkeley.edu/chempages/A-alpha-C.html $$$$ 11 10 0 0 0 0 0 0 0 0 2 V2000 3.4800 -1.1526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -2.4613 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.3349 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4359 -2.2159 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 3 9 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 M CHG 2 2 -1 11 1 M END > 40770 > 10606 > 30606 > 2_CPDBAS_v5c > C4H4KNO4S > 201.2422 > defined organic > salt K > tested chemical > Acesulfame-K > 55589-62-3 > single chemical compound > parent [33665-90-6] > potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide > O=S([N-]C1=O)(OC(C)=C1)=O.[K+] > O=S(NC1=O)(OC(C)=C1)=O > InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m > WBZFUFAFFUEMEI-COHKJUPYCC > Carcinogenicity > TD50; Tumor Target Sites > mouse > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > Mouse added v5a; chemical added v5a > http://potency.berkeley.edu/chempages/ACESULFAME-K.html $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 M END > 20002 > 2 > 39224 > 3_CPDBAS_v5c > C2H4O > 44.0526 > defined organic > parent > tested chemical > Acetaldehyde > 75-07-0 > single chemical compound > acetaldehyde > CC=O > CC=O > InChI=1/C2H4O/c1-2-3/h2H,1H3 > IKHGUXGNUITLKF-UHFFFAOYAB > Carcinogenicity > TD50; Tumor Target Sites > rat; hamster > inactive > 153 > 3.4731207692622 > 20 > TD50 is harmonic mean of more than one positive test > nasal cavity > nasal cavity > active > 565 > 12.8255766969486 > 1 > TD50 is harmonic mean of more than one positive test > nasal cavity; oral cavity > oral cavity > active > active > active > multisite active; multisex active; multispecies active > http://potency.berkeley.edu/chempages/ACETALDEHYDE.html $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 5.7637 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -1.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 20003 > 3 > 39225 > 4_CPDBAS_v5c > C4H8N2O > 100.12 > defined organic > parent > tested chemical > Acetaldehyde methylformylhydrazone > 16568-02-8 > single chemical compound > N'-[(1E)-ethylidene]-N-methylformic hydrazide > CC=NN(C)C=O > CC=NN(C)C=O > InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ > IMAGWKUTFZRWSB-HWKANZROBR > Carcinogenicity > TD50; Tumor Target Sites > mouse > inactive > 2.51 > 2.50699161006792E-02 > 46 > TD50 is harmonic mean of more than one positive test > lung; preputial gland > clitoral gland; lung; stomach > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 M END > 20004 > 4 > 20004 > 5_CPDBAS_v5c > C2H5NO > 59.0672 > defined organic > parent > tested chemical > Acetaldoxime > 107-29-9 > single chemical compound > (1E)-acetaldehyde oxime > CC=NO > CC=NO > InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ > FZENGILVLUJGJX-NSCUHMNNBP > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/ACETALDOXIME.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 M END > 20005 > 5 > 20005 > 6_CPDBAS_v5c > C2H5NO > 59.0672 > defined organic > parent > tested chemical > Acetamide > 60-35-5 > single chemical compound > acetamide > CC(=O)N > CC(=O)N > InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2 > DLFVBJFMPXGRIB-ZZOWFUDICC > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 180 > 3.04737654739009 > 21 > TD50 is harmonic mean of more than one positive test > liver > liver > active > 3010 > 50.9589078202454 > 9 > hematopoietic system > no positive results > active > active > active > multisite active; multisex active; multispecies active > http://potency.berkeley.edu/chempages/ACETAMIDE.html $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.8512 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -2.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3919 -1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 M END > 20006 > 6 > 20006 > 7_CPDBAS_v5c > C8H9NO2 > 151.1626 > defined organic > parent > tested chemical > Acetaminophen > 103-90-2 > single chemical compound > N-(4-hydroxyphenyl)acetamide > C1(=CC=C(C=C1)O)NC(C)=O > C1(=CC=C(C=C1)O)NC(C)=O > InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H > RZVAJINKPMORJF-BGGKNDAXCW > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 495 > 3.27461951567385 > 20 > TD50 is harmonic mean of more than one positive test > liver; urinary bladder > liver; urinary bladder > active > 1620 > 10.7169365967508 > 17 > TD50 is harmonic mean of more than one positive test > liver > liver > active > active > active > multisite active; multisex active; multispecies active > TR 394; final call in CPDB differs due to additional data > http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 5.1434 -4.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -3.4609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -2.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -9.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 -2.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 -1.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9866 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6489 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6575 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 20007 > 7 > 20007 > 8_CPDBAS_v5c > C15H20N2O4S > 324.3953 > defined organic > parent > tested chemical > Acetohexamide > 968-81-0 > single chemical compound > 4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide > O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2 > O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2 > InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H > VGZSUPCWNCWDAN-XQMQJMAZCC > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 050 > http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html $$$$ 18 19 0 0 0 0 0 0 0 0 2 V2000 11.1272 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1272 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2816 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9727 -2.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8182 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 -4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 -2.2107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -1.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -1.2896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > 20008 > 8 > 20008 > 9_CPDBAS_v5c > C10H10N4O3S > 266.274 > defined organic > parent > tested chemical > Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone > 18523-69-8 > single chemical compound > propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone > C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-] > C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-] > InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H > CUWVNOSSZYUJAE-NDKGDYFDCK > Carcinogenicity > TD50; Tumor Target Sites > rat > 6.05 > 2.27209566086062E-02 > 43 > stomach > active > active > http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html $$$$ 3 2 0 0 0 0 0 0 0 0 1 V2000 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 3 0 0 0 0 M END > 20009 > 9 > 20009 > 10_CPDBAS_v5c > C2H3N > 41.0519 > defined organic > parent > tested chemical > Acetonitrile > 75-05-8 > single chemical compound > acetonitrile > CC#N > CC#N > InChI=1/C2H3N/c1-2-3/h1H3 > WEVYAHXRMPXWCK-UHFFFAOYAJ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 447 > http://potency.berkeley.edu/chempages/ACETONITRILE.html $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > 20010 > 10 > 20010 > 11_CPDBAS_v5c > C3H7NO > 73.0938 > defined organic > parent > tested chemical > Acetoxime > 127-06-0 > single chemical compound > propan-2-one oxime > CC(=NO)C > CC(=NO)C > InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3 > PXAJQJMDEXJWFB-UHFFFAOYAK > Carcinogenicity > TD50; Tumor Target Sites > rat > 12.1 > 0.165540716175654 > 34 > liver > no positive results > active > active > http://potency.berkeley.edu/chempages/ACETOXIME.html $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.1551 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -4.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -4.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -2.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 20011 > 11 > 39226 > 12_CPDBAS_v5c > C12H12O4 > 220.2213 > defined organic > parent > tested chemical > 1'-Acetoxysafrole > 34627-78-6 > single chemical compound > 1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate > O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C > O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C > InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3 > TXUCQVJZBXYDKH-UHFFFAOYAY > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 25 > 0.113522170652884 > 35 > TD50 is harmonic mean of more than one positive test > stomach > active > 0 > no positive results > no positive results > inactive > active > http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.6636 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -1.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6503 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9820 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 -3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M END > 20012 > 12 > 20012 > 13_CPDBAS_v5c > C9H12N2O2 > 180.206 > defined organic > parent > tested chemical > N'-Acetyl-4-(hydroxymethyl) phenylhydrazine > 65734-38-5 > single chemical compound > N'-[4-(hydroxymethyl)phenyl]acetohydrazide > N(NC(C)=O)C1=CC=C(C=C1)CO > N(NC(C)=O)C1=CC=C(C=C1)CO > InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H > UFFJUAYKLIGSJF-KZFATGLACR > Carcinogenicity > TD50; Tumor Target Sites > mouse > 241 > 1.33735835654751 > 27 > TD50 is harmonic mean of more than one positive test > lung; vascular system > lung; vascular system > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 3.4560 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -3.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0560 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0560 -3.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9040 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 20013 > 13 > 20013 > 14_CPDBAS_v5c > C8H9N3O2 > 179.178 > defined organic > parent > tested chemical > 1-Acetyl-2-isonicotinoylhydrazine > 1078-38-2 > single chemical compound > N'-acetylpyridine-4-carbohydrazide > N(NC(C)=O)C(C1=CC=NC=C1)=O > N(NC(C)=O)C(C1=CC=NC=C1)=O > InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H > CVBGNAKQQUWBQV-PZWAIHAUCF > Carcinogenicity > TD50; Tumor Target Sites > mouse > 330 > 1.84174396410274 > 25 > TD50 is harmonic mean of more than one positive test > lung > lung > active > active > active > multisex active > http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 1.9922 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 M END > 20014 > 14 > 20014 > 15_CPDBAS_v5c > C8H8O4 > 168.1488 > defined organic > parent > tested chemical > 3-Acetyl-6-methyl-2,4-pyrandione > 520-45-6 > single chemical compound > tautomers > 3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione > O=C1C(C(=O)OC(=C1)C)C(=O)C > O=C1C(C(=O)OC(=C1)C)C(=O)C > InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3 > PGRHXDWITVMQBC-UHFFFAOYAH > Carcinogenicity > TD50; Tumor Target Sites > mouse > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.9907 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 20015 > 15 > 20015 > 16_CPDBAS_v5c > C8H10N2O > 150.1778 > defined organic > parent > tested chemical > 1-Acetyl-2-phenylhydrazine > 114-83-0 > single chemical compound > N'-phenylacetohydrazide > C1(NNC(C)=O)=CC=CC=C1 > C1(NNC(C)=O)=CC=CC=C1 > InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H > UICBCXONCUFSOI-BGGKNDAXCP > Carcinogenicity > TD50; Tumor Target Sites > mouse > active > 51.2 > 0.34092921856626 > 34 > TD50 is harmonic mean of more than one positive test > vascular system > vascular system > active > active > active > multisex active > http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.9954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3130 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3083 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9768 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3083 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 20016 > 16 > 39243 > 17_CPDBAS_v5c > C14H13NO > 211.2628 > defined organic > parent > tested chemical > 4-Acetylaminobiphenyl > 4075-79-0 > single chemical compound > N-biphenyl-4-ylacetamide > CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2 > CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2 > InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H > SVLDILRDQOVJED-YAQRNVERCM > Carcinogenicity > TD50; Tumor Target Sites > rat > 1.18 > 5.58546038393887E-03 > 49 > mammary gland > active > active > http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 8.3884 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 20017 > 17 > 20017 > 18_CPDBAS_v5c > C15H13NO > 223.2738 > defined organic > parent > tested chemical > 1-Acetylaminofluorene > 28314-03-6 > single chemical compound > N-9H-fluoren-1-ylacetamide > CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1 > CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1 > InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H > POECHIXSIXBYKI-WYUMXYHSCQ > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 13 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 20018 > 18 > 39227 > 19_CPDBAS_v5c > C15H13NO > 223.2698 > defined organic > parent > tested chemical > 2-Acetylaminofluorene > 53-96-3 > single chemical compound > N-9H-fluoren-2-ylacetamide > C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O > C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O > InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H > CZIHNRWJTSTCEX-WYUMXYHSCF > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse; hamster; rhesus > active > 1.22 > 5.46424102140101E-03 > 49 > TD50 is harmonic mean of more than one positive test > liver; mammary gland; skin > liver; mammary gland; skin > active > 7.59 > 3.39947453708473E-02 > 45 > TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results > liver; urinary bladder > liver; urinary bladder > active > 17.4 > 7.79326178462112E-02 > 53 > liver > no positive results > active > no positive results > no positive results for Rhesus > inactive > active > active > multisite active; multisex active; multispecies active > http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -4.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8533 -7.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 -5.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 -4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 13 2 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 20019 > 19 > 20019 > 20_CPDBAS_v5c > C15H13NO > 223.2698 > defined organic > parent > tested chemical > 4-Acetylaminofluorene > 28322-02-3 > single chemical compound > N-9H-fluoren-4-ylacetamide > C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O > C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O > InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H > PHPWISAFHNEMSR-WYUMXYHSCU > Carcinogenicity > TD50; Tumor Target Sites > rat > active > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.7595 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 20020 > 20 > 20020 > 21_CPDBAS_v5c > C10H11NO3 > 193.1992 > defined organic > parent > tested chemical > 4-Acetylaminophenylacetic acid > 18699-02-0 > single chemical compound > [4-(acetylamino)phenyl]acetic acid > O=C(O)Cc1ccc(cc1)NC(C)=O > O=C(O)Cc1ccc(cc1)NC(C)=O > InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H > MROJXXOCABQVEF-KZZMUEETCP > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > Rat added v2a; Mouse added v2a > http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html $$$$ 10 9 0 0 1 0 0 0 0 0 1 V2000 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 9 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 20021 > 21 > 20021 > 22_CPDBAS_v5c > C5H9NO3S > 163.1949 > defined organic > parent > tested chemical > N-acetylcysteine > 616-91-1 > single chemical compound > stereochem > N-acetyl-L-cysteine > CC(=O)N[C@@H](CS)C(=O)O > CC(=O)N[C@@H](CS)C(=O)O > InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H > PWKSKIMOESPYIA-JVBVHTJODB > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > Rat added v2a > http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html $$$$ 24 25 0 0 0 0 0 0 0 0 2 V2000 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M CHG 2 22 1 24 -1 M END > 20022 > 22 > 20022 > 23_CPDBAS_v5c > C14H7ClF3NO5 > 361.6573 > defined organic > parent > tested chemical > Acifluorfen > 50594-66-6 > single chemical compound > 5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-] > InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H > NUFNQYOELLVIPL-UYBDAZJACV > Carcinogenicity > TD50; Tumor Target Sites > mouse > 141 > 0.389871848293951 > 33 > TD50 is harmonic mean of more than one positive test > liver; stomach > liver; stomach > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/ACIFLUORFEN.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 M END > 20023 > 23 > 20023 > 24_CPDBAS_v5c > C3H4O > 56.0633 > defined organic > parent > tested chemical > Acrolein > 107-02-8 > single chemical compound > acrylaldehyde > C=CC=O > C=CC=O > InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2 > HGINCPLSRVDWNT-UHFFFAOYAQ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > http://potency.berkeley.edu/chempages/ACROLEIN.html $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 20024 > 24 > 20024 > 25_CPDBAS_v5c > C7H14O2 > 130.1864 > defined organic > parent > tested chemical > Acrolein diethylacetal > 3054-95-3 > single chemical compound > 3,3-bis(ethyloxy)prop-1-ene > C=CC(OCC)OCC > C=CC(OCC)OCC > InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3 > MCIPQLOKVXSHTD-UHFFFAOYAI > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 M END > 20025 > 25 > 20025 > 26_CPDBAS_v5c > C3H5NO > 71.0786 > defined organic > parent > tested chemical > Acrolein oxime > 5314-33-0 > single chemical compound > (1E)-prop-2-enal oxime > C=C/C=N/O > C=C/C=N/O > InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+ > KMNIXISXZFPRDC-ONEGZZNKBI > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 6.9100 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -5.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -5.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -5.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -9.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -7.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 M END > 20026 > 26 > 20026 > 27_CPDBAS_v5c > C20H19NO3 > 321.3698 > defined organic > parent > tested chemical > Acronycine > 7008-42-6 > single chemical compound > 3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one > CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O > CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O > InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 > SMPZPKRDRQOOHT-UHFFFAOYAD > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 0.505 > 1.57139843258452E-03 > 55 > positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test > bone; peritoneal cavity > mammary gland; peritoneal cavity > active > 0 > NTP bioassay inadequate > NTP bioassay inadequate > NTP bioassay inadequate > inconclusive > active > active > multisite active; multisex active > TR 49 > http://potency.berkeley.edu/chempages/ACRONYCINE.html $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 20027 > 27 > 20027 > 28_CPDBAS_v5c > C3H5NO > 71.0779 > defined organic > parent > tested chemical > Acrylamide > 79-06-1 > single chemical compound > acrylamide > NC(=O)C=C > NC(=O)C=C > InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2 > HRPVXLWXLXDGHG-LGEMBHMGCJ > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 3.75 > 0.052759015108775 > 39 > TD50 is harmonic mean of more than one positive test > nervous system; peritoneal cavity; thyroid gland > clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus > active > active > active > multisite active; multisex active > TD50_Rat modified v3a > http://potency.berkeley.edu/chempages/ACRYLAMIDE.html $$$$ 5 4 0 0 0 0 0 0 0 0 1 V2000 3.4567 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 M END > 20028 > 28 > 39229 > 29_CPDBAS_v5c > C3H4O2 > 72.0627 > defined organic > parent > tested chemical > Acrylic acid > 79-10-7 > single chemical compound > acrylic acid > OC(=O)C=C > OC(=O)C=C > InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H > NIXOWILDQLNWCW-JLSKMEETCA > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -1.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 3 0 0 0 0 M END > 20029 > 29 > 20029 > 30_CPDBAS_v5c > C3H3N > 53.0626 > defined organic > parent > tested chemical > Acrylonitrile > 107-13-1 > single chemical compound > acrylonitrile > C=CC#N > C=CC#N > InChI=1/C3H3N/c1-2-3-4/h2H,1H2 > NLHHRLWOUZZQLW-UHFFFAOYAG > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 16.9 > 0.318491743714028 > 31 > TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results > ear Zymbals gland; nervous system; oral cavity; small intestine; stomach > ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach > active > 6.32 > 0.119104604749861 > 39 > TD50 is harmonic mean of more than one positive test > harderian gland; stomach > harderian gland; stomach > active > active > active > multisite active; multisex active > Mouse added v5a > http://potency.berkeley.edu/chempages/ACRYLONITRILE.html $$$$ 93 99 0 0 1 0 0 0 0 0 1 V2000 11.4975 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4975 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4279 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4279 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 -15.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -10.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4975 -10.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3827 -15.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -10.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4279 -10.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5670 -9.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6332 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 -3.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4139 -9.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6332 -7.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7411 -9.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7654 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7654 -7.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8734 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2496 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8350 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4412 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8175 -2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8593 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8350 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 -5.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8802 -5.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8802 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9045 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8350 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8350 -8.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8802 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8316 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8350 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7654 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 -9.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 -3.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5116 -9.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -7.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -9.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -7.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -5.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -5.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -8.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6750 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5879 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6750 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5879 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6750 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2505 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 11 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 25 13 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 53 23 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 1 0 0 0 27 31 1 0 0 0 0 82 28 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 49 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 81 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 1 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 2 0 0 0 0 55 58 1 6 0 0 0 55 59 1 0 0 0 0 89 56 1 1 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 77 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 88 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 1 0 0 0 64 68 1 0 0 0 0 65 66 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 77 78 1 6 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 6 0 0 0 85 87 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 M END > 20030 > 30 > 20030 > 31_CPDBAS_v5c > C63H88N12O16 > 1269.4436 > defined organic > parent > representative component in mixture > Actinomycin C > 8052-16-2 > mixture or formulation > mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem > 2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl) > O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N > O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N > InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H > QCXJFISCRQIYID-IFORFJDKDU > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html $$$$ 92 98 0 0 1 0 0 0 0 0 1 V2000 11.5534 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5827 -10.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5031 -10.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5031 -13.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5827 -13.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5827 -9.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6330 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6330 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5827 -14.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6330 -9.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5534 -9.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6623 -10.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -10.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -13.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6623 -13.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -9.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -14.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -9.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -9.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6330 -7.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5407 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7043 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5407 -2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4694 -7.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7043 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8177 -7.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8470 -7.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8470 -5.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5280 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5280 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6706 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9603 -1.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6706 -3.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3384 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9266 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5358 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9139 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9559 -2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9266 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9183 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9769 -4.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9769 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0062 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9266 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9183 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9266 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9769 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9183 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9183 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9266 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8470 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3942 -7.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 -2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5578 -7.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -7.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -7.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -5.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -1.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 -3.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4489 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -4.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 11 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 25 13 1 6 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 59 23 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 1 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 35 43 1 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 45 1 6 0 0 0 40 46 1 0 0 0 0 41 42 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 61 64 1 6 0 0 0 61 65 1 0 0 0 0 62 68 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 66 89 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 69 77 1 0 0 0 0 69 78 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 73 75 1 0 0 0 0 74 76 1 0 0 0 0 74 79 1 1 0 0 0 74 80 1 0 0 0 0 75 76 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 6 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 M END > 20031 > 31 > 20031 > 32_CPDBAS_v5c > C62H86N12O16 > 1255.417 > defined organic > parent > tested chemical > Actinomycin D > 50-76-0 > single chemical compound > stereochem > 2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide > C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C > C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C > InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H > RJURFGZVJUQBHK-HQANWYOLDQ > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 0.00111 > 8.84168367960606E-07 > 88 > positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test > peritoneal cavity > peritoneal cavity > active > active > active > multisex active > TD50_Rat_Note modified v5a > http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 8.0713 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 20032 > 32 > 20032 > 33_CPDBAS_v5c > C6H12N2O2 > 144.1717 > defined organic > parent > tested chemical > Adipamide > 628-94-4 > single chemical compound > hexanediamide > NC(=O)CCCCC(=O)N > NC(=O)CCCCC(=O)N > InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2 > GVNWZKBFMFUVNX-UNXFWZPKCL > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > http://potency.berkeley.edu/chempages/ADIPAMIDE.html $$$$ 18 19 0 0 0 0 0 0 0 0 2 V2000 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 16 1 17 -1 M END > 20033 > 33 > 20033 > 34_CPDBAS_v5c > C11H8N2O5 > 248.1916 > defined organic > parent > tested chemical > AF-2 > 3688-53-7 > single chemical compound > stereochem > (2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide > O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1 > O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1 > InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2 > LYAHJFZLDZDIOH-SDXKRDFODJ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse; hamster > active > 29.4 > 0.118456869612026 > 35 > TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results > mammary gland > mammary gland > active > 131 > 0.527818024461747 > 31 > TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results > stomach > stomach > active > 164 > 0.660779816883408 > 30 > TD50 is harmonic mean of more than one positive test > esophagus; stomach > stomach > active > active > active > multisite active; multisex active; multispecies active > structure modified v5b > http://potency.berkeley.edu/chempages/AF-2.html $$$$ 25 29 0 0 1 0 0 0 0 0 1 V2000 5.7454 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8859 -4.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -6.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -5.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -7.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -8.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 -7.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -5.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 -6.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > 20034 > 34 > 20034 > 35_CPDBAS_v5c > C17H14O6 > 314.294 > defined organic > parent > tested chemical > Aflatoxicol > 29611-03-8 > single chemical compound > stereochem > (1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one > O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC > O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC > InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1 > WYIWLDSPNDMZIT-BTKFHORUBM > Carcinogenicity > TD50; Tumor Target Sites > rat > active > 0.00247 > 7.85888372033828E-06 > 78 > liver > active > active > http://potency.berkeley.edu/chempages/AFLATOXICOL.html $$$$ 23 27 0 0 0 0 0 0 0 0 1 V2000 5.4986 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -5.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -6.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8119 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 20035 > 35 > 20035 > 36_CPDBAS_v5c > C17H12O6 > 312.2736 > defined organic > parent > tested chemical > Aflatoxin B1 > 1162-65-8 > single chemical compound > 4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione > C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC > C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC > InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 > OQIQSTLJSLGHID-UHFFFAOYAB > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse; rhesus; cynomolgus; tree shrew > active > 0.0032 > 1.02474240537785E-05 > 77 > TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results > kidney; large intestine; liver > large intestine; liver > active > 0 > no positive results > no positive results > no positive results > inactive > 0.0082 > gall bladder; liver; vascular system > 0.0201 > gall bladder; liver; vascular system > Tree Shrew (TD50=0.0269; Target Sites=liver) > active > active > active > multisite active; multisex active; multispecies active > TD50_Rat_Note modified v5a > http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html $$$$ 24 28 0 0 0 0 0 0 0 0 1 V2000 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 -5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -4.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0716 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7947 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0716 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 19 1 0 0 0 0 15 18 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END > 20036 > 36 > 20036 > 37_CPDBAS_v5c > C17H12O7 > 328.273 > defined organic > parent > representative component in mixture > Aflatoxin, crude > 1402-68-2 > mixture or formulation > mixture of aflatoxins, structure shown G1 [1165-39-5] > 5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1 > InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 > XWIYFDMXXLINPU-UHFFFAOYAD > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 0.00299 > 50 > TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active > liver > active > 0.343 > 50 > hematopoietic system > active > active > active > multisite active; multispecies active > TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture > http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 20037 > 20037 > 38_CPDBAS_v5c > no structure > no structure > Agar > 9002-18-0 > mixture or formulation > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 230 > http://potency.berkeley.edu/chempages/AGAR.html $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.7597 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3592 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -2.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 14 15 1 0 0 0 0 M END > 20038 > 38 > 20038 > 39_CPDBAS_v5c > C11H11ClO3 > 226.6562 > defined organic > parent > tested chemical > Alclofenac > 22131-79-9 > single chemical compound > [3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid > C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl > C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl > InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H > ARHWPKZXBHOEEE-NDKGDYFDCL > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > Rat added v2a > http://potency.berkeley.edu/chempages/ALCLOFENAC.html $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 20039 > 39 > 39223 > 40_CPDBAS_v5c > C7H14N2O2S > 190.2633 > defined organic > parent > tested chemical > Aldicarb > 116-06-3 > single chemical compound > (1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime > CC(C=NOC(=O)NC)(SC)C > CC(C=NOC(=O)NC)(SC)C > InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H > QGLZXHRNAYXIBU-RVKZGWQMDN > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 136 > http://potency.berkeley.edu/chempages/ALDICARB.html $$$$ 18 21 0 0 0 0 0 0 0 0 1 V2000 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 11 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 15 18 2 0 0 0 0 M END > 20040 > 40 > 20040 > 41_CPDBAS_v5c > C12H8Cl6 > 364.9099 > defined organic > parent > tested chemical > Aldrin > 309-00-2 > single chemical compound > stereochem > 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene > ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 > ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2 > InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 > QBYJBZPUGVGKQQ-UHFFFAOYAT > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 1.27 > 3.48031116722237E-03 > 56 > TD50 is harmonic mean of more than one positive test > liver > liver > active > active > TR 21; final call in CPDB differs due to additional data > http://potency.berkeley.edu/chempages/ALDRIN.html $$$$ 23 22 0 0 0 0 0 0 0 0 2 V2000 13.2448 -7.3111 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 12.6753 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6753 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -5.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8475 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1853 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -7.3111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9138 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2184 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3707 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5230 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 2 1 1 11 -1 M END > 20041 > 41 > 20041 > 42_CPDBAS_v5c > C18H29NaO3S > 348.4758 > defined organic > salt Na > representative isomer in mixture > Alkylbenzenesulfonate, linear > 42615-29-2 > mixture or formulation > mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2 > sodium 4-(dodecan-2-yl)benzenesulfonate > O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+] > O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O > InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m > GHRHULTYHYEOQB-MFZBKVKLCJ > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > structure modified v5b > http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html $$$$ 14 13 0 0 0 0 0 0 0 0 2 V2000 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M CHG 2 11 1 14 -1 M END > 20042 > 42 > 20042 > 43_CPDBAS_v5c > C12H27NO > 201.3489 > defined organic > parent > representative isomer in mixture > Alkyldimethylamine oxides, commercial grade > NOCAS > mixture or formulation > mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12 > decyl(dimethyl)amine oxide > [O-][N+](C)(C)CCCCCCCCCC > [O-][N+](C)(C)CCCCCCCCCC > InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3 > ZRKZFNZPJKEWPC-UHFFFAOYAU > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > 20043 > 43 > 20043 > 44_CPDBAS_v5c > C4H6N4O3 > 158.1164 > defined organic > parent > tested chemical > Allantoin > 97-59-6 > single chemical compound > 1-(2,5-dioxoimidazolidin-4-yl)urea > O=C1C(NC(=O)N1)NC(=O)N > O=C1C(NC(=O)N1)NC(=O)N > InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2 > POJWUDADGALRAB-BANUENCFCI > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/ALLANTOIN.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 20044 > 44 > 20044 > 45_CPDBAS_v5c > C3H6O > 58.0791 > defined organic > parent > tested chemical > Allyl alcohol > 107-18-6 > single chemical compound > prop-2-en-1-ol > C=CCO > C=CCO > InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2 > XXROGKLTLUQVRX-UHFFFAOYAC > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > Mutagenicity_SAL_CPDB added v3a > http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html $$$$ 4 3 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 M END > 20045 > 45 > 39231 > 46_CPDBAS_v5c > C3H5Cl > 76.5248 > defined organic > parent > tested chemical > Allyl chloride > 107-05-1 > single chemical compound > 3-chloroprop-1-ene > C=CCCl > C=CCCl > InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2 > OSDWBNJEKMUWAV-UHFFFAOYAQ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 0 > NTP bioassay inadequate > NTP bioassay inadequate > NTP bioassay inadequate > inconclusive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > TR 73 > http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7567 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > 20046 > 46 > 39232 > 47_CPDBAS_v5c > C6H10O2 > 114.1424 > defined organic > parent > tested chemical > Allyl glycidyl ether > 106-92-3 > single chemical compound > 2-[(allyloxy)methyl]oxirane > C=CCOCC1CO1 > C=CCOCC1CO1 > InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2 > LSWYGACWGAICNM-UHFFFAOYAR > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 0 > no positive results > no positive results > no positive results > inactive > 182 > 1.59449950237598 > 26 > nasal cavity > no positive results > active > active > TR 376 > http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 2 0 0 0 0 M END > 20047 > 47 > 20047 > 48_CPDBAS_v5c > C4H5NS > 99.1542 > defined organic > parent > tested chemical > Allyl isothiocyanate > 57-06-7 > single chemical compound > 3-isothiocyanatoprop-1-ene > C=CCN=C=S > C=CCN=C=S > InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 > ZOJBYZNEUISWFT-UHFFFAOYAS > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 96 > 0.968188942072045 > 26 > urinary bladder > no positive results > active > 0 > no positive results > no positive results > no positive results > inactive > active > TR 234 > http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 20048 > 48 > 39233 > 49_CPDBAS_v5c > C8H14O2 > 142.1956 > defined organic > parent > tested chemical > Allyl isovalerate > 2835-39-4 > single chemical compound > allyl 3-methylbutanoate > O=C(CC(C)C)OCC=C > O=C(CC(C)C)OCC=C > InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3 > HOMAGVUCNZNWBC-UHFFFAOYAF > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 123 > 0.865005668248525 > 26 > hematopoietic system > no positive results > active > 62.8 > 0.441645170455345 > 32 > no positive results > hematopoietic system > active > active > active > multisex active; multispecies active > TR 253 > http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 M END > 20049 > 49 > 20049 > 50_CPDBAS_v5c > C4H7N3O2 > 129.1182 > defined organic > parent > tested chemical > 1-Allyl-1-nitrosourea > 760-56-5 > single chemical compound > 1-nitroso-1-prop-2-en-1-ylurea > NC(=O)N(CC=C)N=O > NC(=O)N(CC=C)N=O > InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2 > WBBDVRPSJSJSPC-GLFQYTTQCA > Carcinogenicity > TD50; Tumor Target Sites > rat > 0.341 > 2.64099096796579E-03 > 52 > TD50 is harmonic mean of more than one positive test > large intestine; lung; stomach > mammary gland; stomach; uterus > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html $$$$ 7 5 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 M END > 20050 > 50 > 20050 > 51_CPDBAS_v5c > C3H9ClN2 > 108.5705 > defined organic > complex HCl > tested chemical > Allylhydrazine.HCl > 52207-83-7 > single chemical compound > parent [7422-78-8] > prop-2-en-1-ylhydrazine hydrochloride > C=CCNN.HCl > C=CCNN > InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H > PWGPATVPEGLIAN-UHFFFAOYAO > Carcinogenicity > TD50; Tumor Target Sites > mouse > 34.2 > 0.315002694101989 > 34 > TD50 is harmonic mean of more than one positive test > lung > lung; vascular system > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html $$$$ 12 8 0 0 0 0 0 0 0 0 2 V2000 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1 M END > 20051 > 51 > 39234 > 52_CPDBAS_v5c > AlKO8S2 > 258.18674 > inorganic > tested chemical > Aluminum potassium sulfate > 10043-67-1 > single chemical compound > aluminum potassium sulfate > O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+] > InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2 > GRLPQNLYRHEGIJ-MHPHYJPNCZ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -5.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 20052 > 52 > 39235 > 53_CPDBAS_v5c > C14H7Br2NO2 > 381.0189 > defined organic > parent > tested chemical > 1-Amino-2,4-dibromoanthraquinone > 81-49-2 > single chemical compound > 1-amino-2,4-dibromo-9,10-anthraquinone > O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N > O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N > InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2 > ZINRVIQBCHAZMM-UHFFFAOYAC > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 46 > 0.120728919221592 > 35 > TD50 is harmonic mean of more than one positive test > kidney; large intestine; liver; urinary bladder > kidney; large intestine; liver; urinary bladder > active > 477 > 1.25190640149347 > 27 > TD50 is harmonic mean of more than one positive test > liver; lung; stomach > liver; lung; stomach > active > active > active > multisite active; multisex active; multispecies active > TR 383 > http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.9919 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -4.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9861 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3187 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 20053 > 53 > 20053 > 54_CPDBAS_v5c > C10H14N2O2 > 194.2304 > defined organic > parent > tested chemical > 3-Amino-4-ethoxyacetanilide > 17026-81-2 > single chemical compound > N-[3-amino-4-(ethyloxy)phenyl]acetamide > NC1=C(C=CC(=C1)NC(=O)C)OCC > NC1=C(C=CC(=C1)NC(=O)C)OCC > InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H > XTXFAVHDQCHWCS-XWKXFZRBCV > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 0 > no positive results > no positive results > no positive results > inactive > 2070 > 10.6574460022736 > 17 > thyroid gland > no positive results > active > active > TR 112 > http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 3.6099 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0579 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -3.8195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 20054 > 54 > 20054 > 55_CPDBAS_v5c > C14H15ClN2 > 246.7353 > defined organic > complex HCl > tested chemical > 3-Amino-9-ethylcarbazole.HCl > 6109-97-3 > single chemical compound > parent [132-32-1] > 9-ethyl-9H-carbazol-3-amine hydrochloride > CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl > CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) > InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H > UUYSTZWIFZYHRM-UHFFFAOYAB > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 57.2 > 0.231827387487725 > 32 > TD50 is harmonic mean of more than one positive test > ear Zymbals gland; liver; skin > ear Zymbals gland; liver; uterus > active > 38.6 > 0.156442957290667 > 37 > TD50 is harmonic mean of more than one positive test > liver > liver > active > active > active > multisite active; multisex active; multispecies active > TR 93 > http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 20055 > 55 > 20055 > 56_CPDBAS_v5c > C14H15N2 > 210.2744 > defined organic > parent > representative component in mixture > 3-Amino-9-ethylcarbazole mixture > NOCAS > mixture or formulation > mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1] > 9-ethyl-9H-carbazol-3-amine > CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) > CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N) > InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3 > OXEUETBFKVCRNP-UHFFFAOYAV > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 26.4 > 50 > TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active > ear Zymbals gland; liver; skin > ear Zymbals gland > active > 38 > 50 > TD50 is harmonic mean of more than one positive test > liver > liver > active > active > active > multisite active; multisex active; multispecies active > TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture > TR 93 > http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4648 -2.1592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 20056 > 56 > 39236 > 57_CPDBAS_v5c > C9H14N8S3 > 330.4561 > defined organic > parent > tested chemical > 3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole > 78441-84-6 > single chemical compound > BL-6341 > 1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine > N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1 > N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1 > InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2 > MOMKQYRYLQUFMV-GVMYFUFNCD > Carcinogenicity > TD50; Tumor Target Sites > rat > 4990 > 15.1003416187506 > 14 > TD50 is harmonic mean of more than one positive test > stomach > stomach > active > active > active > multisex active > Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct > http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 4.6526 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -3.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 20057 > 57 > 20057 > 58_CPDBAS_v5c > C15H11NO2 > 237.2533 > defined organic > parent > tested chemical > 1-Amino-2-methylanthraquinone > 82-28-0 > single chemical compound > C.I. 60700 > 1-amino-2-methylanthracene-9,10-dione > O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N > O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N > InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 > ZLCUIOWQYBYEBG-UHFFFAOYAP > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 59.2 > 0.249522345948402 > 32 > TD50 is harmonic mean of more than one positive test > kidney; liver > liver > active > 174 > 0.733393381672668 > 30 > no positive results > liver > active > active > active > multisite active; multisex active; multispecies active > TR 111 > http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html $$$$ 14 15 0 0 0 0 0 0 0 0 2 V2000 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5865 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -1.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 -1.3310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8419 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9931 -1.9965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > 20058 > 58 > 20058 > 59_CPDBAS_v5c > C6H4N4O4 > 196.122 > defined organic > parent > tested chemical > 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole > 3775-55-1 > single chemical compound > 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine > O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N > O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N > InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2 > VTWQUFUBSCXPOW-IAUQMDSZCD > Carcinogenicity > TD50; Tumor Target Sites > rat > 3.67 > 1.87128420065062E-02 > 44 > kidney; lung; mammary gland; stomach > active > active > active > multisite active > http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html $$$$ 14 15 0 0 0 0 0 0 0 0 2 V2000 8.4233 -3.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5389 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 -2.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -1.9626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9266 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5523 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 2 8 1 9 -1 M END > 20059 > 59 > 20059 > 60_CPDBAS_v5c > C6H4N4O3S > 212.1826 > defined organic > parent > tested chemical > 2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole > 712-68-5 > single chemical compound > 5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine > NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1 > NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1 > InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2 > SXZZHGJWUBJKHH-IAUQMDSZCG > Carcinogenicity > TD50; Tumor Target Sites > rat > 0.662 > 3.11995422810353E-03 > 52 > kidney; lung; mammary gland; stomach > active > active > active > multisite active > http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html $$$$ 14 15 0 0 0 0 0 0 0 0 2 V2000 5.7002 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 -1.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7473 -3.4236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4855 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8238 -1.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -1.3147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4471 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 12 1 13 -1 M END > 20060 > 60 > 39237 > 61_CPDBAS_v5c > C7H5N3O3S > 211.1948 > defined organic > parent > tested chemical > 2-Amino-4-(5-nitro-2-furyl)thiazole > 38514-71-5 > single chemical compound > 4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine > NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1 > NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1 > InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2 > ZAVLMIGIVYJYMU-FSHFIPFOCT > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 5.85 > 2.76995456327523E-02 > 42 > stomach; urinary bladder > active > 7.87 > 3.72641750649164E-02 > 44 > stomach > active > active > active > multisite active; multispecies active > http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html $$$$ 16 17 0 0 0 0 0 0 0 0 2 V2000 0.0000 -7.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -6.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -6.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -7.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -8.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -9.6236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 -5.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -3.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -2.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8135 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 -0.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5930 -0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > 20061 > 61 > 20061 > 62_CPDBAS_v5c > C8H6N4O4 > 222.1598 > defined organic > parent > tested chemical > trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole > 28754-68-9 > single chemical compound > stereochem > 3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine > NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1 > NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1 > InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2 > RMZNNIOKNRDECR-OYGOROAMDP > Carcinogenicity > TD50; Tumor Target Sites > mouse > 112 > 0.504141613379198 > 32 > TD50 is harmonic mean of more than one positive test > hematopoietic system; stomach > hematopoietic system; stomach > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html $$$$ 11 11 0 0 0 0 0 0 0 0 2 V2000 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 M CHG 2 2 1 11 -1 M END > 20062 > 62 > 20062 > 63_CPDBAS_v5c > C6H6N2O3 > 154.1234 > defined organic > parent > tested chemical > 2-Amino-4-nitrophenol > 99-57-0 > single chemical compound > 2-amino-4-nitrophenol > O=[N+](C1=CC(=C(C=C1)O)N)[O-] > O=[N+](C1=CC(=C(C=C1)O)N)[O-] > InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2 > VLZVIIYRNMWPSN-UHFFFAOYAN > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 839 > 5.44368992638366 > 18 > kidney > no positive results > active > 0 > no positive results > no positive results > no positive results > inactive > active > TR 339 > http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html $$$$ 11 11 0 0 0 0 0 0 0 0 2 V2000 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 M CHG 2 2 1 11 -1 M END > 20063 > 63 > 20063 > 64_CPDBAS_v5c > C6H6N2O3 > 154.1234 > defined organic > parent > tested chemical > 2-Amino-5-nitrophenol > 121-88-0 > single chemical compound > 2-amino-5-nitrophenol > O=[N+](C1=CC(=C(C=C1)N)O)[O-] > O=[N+](C1=CC(=C(C=C1)N)O)[O-] > InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2 > DOPJTDJKZNWLRB-UHFFFAOYAU > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 111 > 0.720202123752785 > 27 > pancreas > no positive results > active > 0 > no positive results > no positive results > no positive results > inactive > active > TR 334 > http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html $$$$ 11 11 0 0 0 0 0 0 0 0 2 V2000 1.9968 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.3039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > 20064 > 64 > 20064 > 65_CPDBAS_v5c > C6H6N2O3 > 154.1234 > defined organic > parent > tested chemical > 4-Amino-2-nitrophenol > 119-34-6 > single chemical compound > 4-amino-2-nitrophenol > OC1=C(C=C(C=C1)N)[N+](=O)[O-] > OC1=C(C=C(C=C1)N)[N+](=O)[O-] > InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2 > WHODQVWERNSQEO-UHFFFAOYAM > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 309 > 2.00488699314965 > 23 > urinary bladder > no positive results > active > 0 > no positive results > no positive results > no positive results > inactive > active > TR 94 > http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html $$$$ 15 16 0 0 0 0 0 0 0 0 2 V2000 3.1238 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -2.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -0.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 -1.1475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.1074 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 13 1 14 -1 M END > 20065 > 65 > 39238 > 66_CPDBAS_v5c > C9H7N3O2S > 221.2332 > defined organic > parent > tested chemical > 2-Amino-4-(p-nitrophenyl)thiazole > 2104-09-8 > single chemical compound > 4-(4-nitrophenyl)-1,3-thiazol-2-amine > NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1 > NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1 > InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2 > RIKJWJIWXCUKQV-GIMVELNWCN > Carcinogenicity > TD50; Tumor Target Sites > mouse > 9.95 > 4.49751664759177E-02 > 43 > hematopoietic system > active > active > http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html $$$$ 9 9 0 0 0 0 0 0 0 0 2 V2000 5.1188 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -1.4486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1225 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.3737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -2.6003 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M CHG 2 2 1 9 -1 M END > 20066 > 66 > 20066 > 67_CPDBAS_v5c > C3H3N3O2S > 145.1398 > defined organic > parent > tested chemical > 2-Amino-5-nitrothiazole > 121-66-4 > single chemical compound > 5-nitro-1,3-thiazol-2-amine > O=[N+](C1=CN=C(S1)N)[O-] > O=[N+](C1=CN=C(S1)N)[O-] > InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2 > MIHADVKEHAFNPG-LGEMBHMGCP > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 44.6 > 0.307289937012453 > 31 > no positive results; NTP assigned level of evidence positive > kidney; lung; mammary gland > active > 0 > no positive results > no positive results > no positive results > inactive > active > active > multisite active > TargetSites_Rat_Male modified v3a > TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate". > http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.1225 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4526 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 -5.2563 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > 20067 > 67 > 20067 > 68_CPDBAS_v5c > C9H10MgN2O4 > 234.494 > defined organic > complex Mg(OH)2 > tested chemical > 2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2 > 18968-99-5 > single chemical compound > parent [2152-34-3] > 2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1) > NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O > NC1=NC(C(C2=CC=CC=C2)O1)=O > InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2; > JOPOQPCBCUIPFX-VWMXNRJTCY > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 3.3283 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -4.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3236 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 20068 > 68 > 20068 > 69_CPDBAS_v5c > C14H9NO2 > 223.2268 > defined organic > parent > tested chemical > 2-Aminoanthraquinone > 117-79-3 > single chemical compound > 2-amino-9,10-anthraquinone > O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N > O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N > InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2 > XOGPDSATLSAZEK-UHFFFAOYAH > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 101 > 0.452454633583423 > 29 > liver > no positive results > active > 1190 > 5.33090112835914 > 20 > TD50 is harmonic mean of more than one positive test > liver > hematopoietic system; liver > active > active > active > multisite active; multisex active; multispecies active > TR 144 > http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 2.6631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > 20069 > 69 > 20069 > 70_CPDBAS_v5c > C14H15N3 > 225.289 > defined organic > parent > tested chemical > o-Aminoazotoluene > 97-56-3 > single chemical compound > 2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline > CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C > CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C > InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+ > PFRYFZZSECNQOL-WUKNDPDIBU > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 4.04 > 1.79325222270062E-02 > 44 > TD50 is harmonic mean of more than one positive test > liver > liver > active > 0 > no positive results > no positive results > inactive > active > active > multisex active > http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 20070 > 70 > 20070 > 71_CPDBAS_v5c > C6H13NO2 > 131.1742 > defined organic > parent > tested chemical > 6-Aminocaproic acid > 60-32-2 > single chemical compound > 6-aminohexanoic acid > OC(=O)CCCCCN > OC(=O)CCCCCN > InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H > SLXKOJJOQWFEFD-FZOZFQFYCD > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3186 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9739 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3120 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 20071 > 71 > 20071 > 72_CPDBAS_v5c > C12H11N > 169.2224 > defined organic > parent > tested chemical > 4-Aminodiphenyl > 92-67-1 > single chemical compound > biphenyl-4-amine > NC1=CC=C(C=C1)C2=CC=CC=C2 > NC1=CC=C(C=C1)C2=CC=CC=C2 > InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 > DMVOXQPQNTYEKQ-UHFFFAOYAX > Carcinogenicity > TD50; Tumor Target Sites > mouse > active > 2.1 > 1.24097046253924E-02 > 50 > TD50 is harmonic mean of more than one positive test > liver; urinary bladder > liver; urinary bladder > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3276 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3245 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > 20072 > 72 > 20072 > 73_CPDBAS_v5c > C12H12ClN > 205.6865 > defined organic > complex HCl > tested chemical > 4-Aminodiphenyl.HCl > 2113-61-3 > single chemical compound > parent [92-67-1] > biphenyl-4-amine hydrochloride > NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl > NC1(=CC=C(C=C1)C2=CC=CC=C2) > InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H > GUHXYHYUBFCYGJ-UHFFFAOYAT > Carcinogenicity > TD50; Tumor Target Sites > rat > active > 0.98 > 4.76453243163747E-03 > 50 > mammary gland > active > active > http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > 20073 > 73 > 39239 > 74_CPDBAS_v5c > C12H9NO > 183.2092 > defined organic > parent > tested chemical > 2-Aminodiphenylene oxide > 3693-22-9 > single chemical compound > dibenzo[b,d]furan-2-amine > NC3=CC1=C(C=C3)OC2=C1C=CC=C2 > NC3=CC1=C(C=C3)OC2=C1C=CC=C2 > InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2 > FFYZMBQLAYDJIG-UHFFFAOYAK > Carcinogenicity > TD50; Tumor Target Sites > mouse > 4.24 > 0.023142942603319 > 47 > TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable > liver; urinary bladder > liver > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 20074 > 74 > 20074 > 75_CPDBAS_v5c > C9H17NO2 > 171.2388 > defined organic > parent > tested chemical > 1-(Aminomethyl)cyclohexaneacetic acid > 60142-96-3 > single chemical compound > [1-(aminomethyl)cyclohexyl]acetic acid > NCC1(CC(=O)O)CCCCC1 > NCC1(CC(=O)O)CCCCC1 > InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H > UGJMXCAKCUNAIE-WXRBYKJCCG > Carcinogenicity > TD50; Tumor Target Sites > rat > 5850 > 34.1628182397914 > 10 > pancreas > no positive results > active > active > Rat added v3a > http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 1.3251 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -4.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -6.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -5.3448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8343 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -3.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > 20075 > 75 > 20075 > 76_CPDBAS_v5c > C10H18N2O6S > 294.3247 > defined organic > complex H2SO4 > tested chemical > 2,2'-[(4-Aminophenyl)imino]bisethanol sulfate > 54381-16-7 > single chemical compound > parent [7575-35-1] > 2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt) > OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1 > OCCN(CCO)c1ccc(N)cc1 > InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H > KMCFMEHSEWDYKG-ATDHBCBACR > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > Rat added v2a > http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html $$$$ 6 6 0 0 0 0 0 0 0 0 1 V2000 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 M END > 20076 > 76 > 20076 > 77_CPDBAS_v5c > C2H4N4 > 84.08 > defined organic > parent > tested chemical > 3-Aminotriazole > 61-82-5 > single chemical compound > tautomers > 1H-1,2,4-triazol-3-amine > C1(N=CNN=1)N > C1(N=CNN=1)N > InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2 > KLSJWNVTNUYHDU-YPUDGCQOCD > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse; hamster > inactive > 9.94 > 0.118220742150333 > 35 > TD50 is harmonic mean of more than one positive test > thyroid gland > pituitary gland; thyroid gland > active > 25.3 > 0.300903901046622 > 34 > TD50 is harmonic mean of more than one positive test > liver > liver > active > 0 > no positive results > no positive results > no positive results > inactive > active > active > multisite active; multisex active; multispecies active > http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 1.1352 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1086 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2712 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4063 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5415 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6766 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 M END > 20077 > 77 > 20077 > 78_CPDBAS_v5c > C11H23NO2 > 201.3058 > defined organic > parent > tested chemical > 11-Aminoundecanoic acid > 2432-99-7 > single chemical compound > 11-aminoundecanoic acid > OC(=O)CCCCCCCCCCN > OC(=O)CCCCCCCCCCN > InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H > GUOSQNAUYHMCRU-NDKGDYFDCZ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 1100 > 5.46432343231044 > 18 > liver; urinary bladder > no positive results > active > 0 > no positive results > no positive results > no positive results > inactive > active > active > multisite active > TR 216 > http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html $$$$ 6 4 0 0 0 0 0 0 0 0 2 V2000 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M CHG 2 2 1 6 -1 M END > 20078 > 78 > 20078 > 79_CPDBAS_v5c > H4ClN > 53.4915 > inorganic > tested chemical > Ammonium chloride > 12125-02-9 > single chemical compound > ammonium chloride > [H][N+]([H])([H])[H].[Cl-] > InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1 > NLXLAEXVIDQMFP-DWOZJLMICO > Carcinogenicity > TD50; Tumor Target Sites > mouse > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html $$$$ 15 12 0 0 0 0 0 0 0 0 2 V2000 2.3011 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3253 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1505 -5.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6312 -4.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -3.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4631 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M CHG 4 4 -1 11 -1 14 1 15 1 M END > 20079 > 79 > 20079 > 80_CPDBAS_v5c > C6H14N2O7 > 226.1858 > defined organic > complex 2NH4 > tested chemical > Ammonium citrate > 3012-65-5 > single chemical compound > parent [77-92-9] > diammonium 2-(carboxymethyl)-2-hydroxybutanedioate > C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+] > C(CC(O)=O)(CC(O)=O)(C(O)=O)O > InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1 > YXVFQADLFFNVDS-JYGIMERMCP > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html $$$$ 2 0 0 0 0 0 0 0 0 0 2 V2000 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 M CHG 2 1 1 2 -1 M END > 20080 > 80 > 20080 > 81_CPDBAS_v5c > H5NO > 35.0458 > inorganic > tested chemical > Ammonium hydroxide > 1336-21-6 > single chemical compound > ammonium hydroxide > [N+].[O-] > InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1 > VHUUQVKOLVNVRT-QBBVKLOVCT > Carcinogenicity > TD50; Tumor Target Sites > mouse > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 3.1752 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7823 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 20081 > 81 > 20081 > 82_CPDBAS_v5c > C11H18N2O3 > 226.2748 > defined organic > parent > tested chemical > Amobarbital > 57-43-2 > single chemical compound > 5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione > N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O > N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O > InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H > VIROVYVQCGLCII-BAINRFMOCW > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/AMOBARBITAL.html $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 1.3247 -4.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -3.3214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9837 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1331 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5908 -4.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7402 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 20082 > 82 > 20082 > 83_CPDBAS_v5c > C18H28N2O4S > 368.4909 > defined organic > complex bis H2SO4 > tested chemical > dl-Amphetamine sulfate > 60-13-9 > single chemical compound > racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem > 1-phenylpropan-2-amine sulfate (2:1) > O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C > C1=CC=CC=C1CC(N)C > InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H > PYHRZPFZZDCOPH-IPLSSONACD > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 387 > http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html $$$$ 29 28 0 0 1 0 0 0 0 0 1 V2000 7.0899 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4012 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0899 -3.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6776 -2.2627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4244 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0783 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -2.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6038 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0837 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3834 -5.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1902 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 -4.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4463 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -7.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 -7.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 6 0 0 0 1 10 1 1 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 6 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 10 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 20083 > 83 > 20083 > 84_CPDBAS_v5c > C16H25N3O7S > 403.4506 > defined organic > complex 3H2O > tested chemical > Ampicillin trihydrate > 7177-48-2 > single chemical compound > stereochem; parent [69-53-4] > (2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate > [H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O > [H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O > InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;; > RXDALBZNGVATNY-FQLIROBNDT > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > structure modified v5b > TR 318 > http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.1536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -2.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4607 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > 20084 > 84 > 20084 > 85_CPDBAS_v5c > C6H13N3O2 > 159.1876 > defined organic > parent > tested chemical > 1-Amyl-1-nitrosourea > 10589-74-9 > single chemical compound > 1-nitroso-1-pentylurea > O=C(N(CCCCC)N=O)N > O=C(N(CCCCC)N=O)N > InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2 > YYTNAQDGJQPZFU-IAUQMDSZCI > Carcinogenicity > TD50; Tumor Target Sites > rat > 0.555 > 3.48645246237772E-03 > 51 > TD50 is harmonic mean of more than one positive test > hematopoietic system; lung; stomach > hematopoietic system; lung; mammary gland; stomach; uterus > active > active > active > multisite active; multisex active > TD50_Rat modified v5a > http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html $$$$ 0 0 0 0 0 0 0 0 0 0 1 V2000 M END > 20085 > 20085 > 86_CPDBAS_v5c > no structure > no structure > Amylopectin sulfate > 9047-13-6 > macromolecule > non-linear polymer of glucose (Merck - amylopectic) > InChI=1// > MOSFIJXAXDLOML-UHFFFAOYAM > Carcinogenicity > TD50; Tumor Target Sites > rat > 283 > 50 > TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active > large intestine > active > active > TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture > http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6403 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 20086 > 86 > 20086 > 87_CPDBAS_v5c > C10H12O > 148.2017 > defined organic > parent > representative isomer in mixture > Anethole > 104-46-1 > mixture or formulation > mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem > 1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene > CC=CC1=CC=C(C=C1)OC > CC=CC1=CC=C(C=C1)OC > InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- > RUVINXPYWBROJD-ARJAWSKDBC > Carcinogenicity > TD50; Tumor Target Sites > mouse > inactive > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/ANETHOLE.html $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > 20087 > 87 > 20087 > 88_CPDBAS_v5c > C10H12O > 148.2017 > defined organic > parent > tested chemical > trans-Anethole > 4180-23-8 > single chemical compound > stereochem > 1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene > C/C=C/C1=CC=C(C=C1)OC > C/C=C/C1=CC=C(C=C1)OC > InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ > RUVINXPYWBROJD-ONEGZZNKBR > Carcinogenicity > TD50; Tumor Target Sites > rat > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/trans-ANETHOLE.html $$$$ 17 18 0 0 1 0 0 0 0 0 1 V2000 3.5180 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9962 -1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 -3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3937 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 -3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9378 -3.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0732 -2.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -4.6310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 1 0 0 0 4 5 1 0 0 0 0 4 6 1 6 0 0 0 5 7 1 6 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 10 12 1 0 0 0 0 13 14 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 20088 > 88 > 20088 > 89_CPDBAS_v5c > C8H11Cl3O6 > 309.52834 > defined organic > parent > tested chemical > Anhydroglucochloral > 15879-93-3 > single chemical compound > Chlorlose-alpha, stereochem > 1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose > O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2 > O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2 > InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1 > OJYGBLRPYBAHRT-IPQSZEQABF > Carcinogenicity > TD50; Tumor Target Sites > mouse > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > structure modified v5b > http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 20089 > 89 > 20089 > 90_CPDBAS_v5c > C9H5Cl3N4 > 275.5218 > defined organic > parent > tested chemical > Anilazine > 101-05-3 > single chemical compound > 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl > InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H > IMHBYKMAHXWHRP-NDKGDYFDCD > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 104 > http://potency.berkeley.edu/chempages/ANILAZINE.html $$$$ 7 7 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > 20090 > 90 > 20090 > 91_CPDBAS_v5c > C6H7N > 93.1265 > defined organic > parent > tested chemical > Aniline > 62-53-3 > single chemical compound > aniline > NC1=CC=CC=C1 > NC1=CC=CC=C1 > InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 > PAYRUJLWNCNPSJ-UHFFFAOYAP > Carcinogenicity > TD50; Tumor Target Sites > rat > inactive > 0 > no positive results > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/ANILINE.html $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -3.6329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 M END > 20091 > 91 > 20091 > 92_CPDBAS_v5c > C6H8ClN > 129.5874 > defined organic > complex HCl > tested chemical > Aniline.HCl > 142-04-1 > single chemical compound > parent [62-53-3] > aniline hydrochloride > NC1=CC=CC=C1[H]Cl > NC1=CC=CC=C1 > InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H > MMCPOSDMTGQNKG-UHFFFAOYAJ > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 269 > 2.07581909969642 > 22 > TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results > peritoneal cavity; spleen; vascular system > peritoneal cavity > active > 0 > no positive results > no positive results > no positive results > inactive > active > active > multisite active; multisex active > TR 130 > http://potency.berkeley.edu/chempages/ANILINE.HCl.html $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.9960 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 -4.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -4.7867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 20092 > 92 > 20092 > 93_CPDBAS_v5c > C7H10ClNO > 159.6134 > defined organic > complex HCl > tested chemical > o-Anisidine.HCl > 134-29-2 > single chemical compound > parent [90-04-0] > 2-methoxyaniline hydrochloride > C1(=C(C=CC=C1)N)OC.[H]Cl > C1(=C(C=CC=C1)N)OC > InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H > XCZCWGVXRBJCCD-UHFFFAOYAX > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 29.7 > 0.186074602758916 > 33 > TD50 is harmonic mean of more than one positive test > kidney; thyroid gland; urinary bladder > urinary bladder > active > 966 > 6.0521234432698 > 19 > TD50 is harmonic mean of more than one positive test > urinary bladder > urinary bladder > active > active > active > multisite active; multisex active; multispecies active > TR 89 > http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.9927 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6555 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 -1.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -3.6322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 20093 > 93 > 20093 > 94_CPDBAS_v5c > C7H10ClNO > 159.6134 > defined organic > complex HCl > tested chemical > p-Anisidine.HCl > 20265-97-8 > single chemical compound > parent [104-94-9] > 4-(methyloxy)aniline hydrochloride > C1(=CC=C(N)C=C1)OC.[H]Cl > C1(=CC=C(N)C=C1)OC > InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H > VQYJLACQFYZHCO-UHFFFAOYAH > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > active > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 116 > http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 2.6582 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > 20094 > 94 > 20094 > 95_CPDBAS_v5c > C7H7NO2 > 137.136 > defined organic > parent > tested chemical > Anthranilic acid > 118-92-3 > single chemical compound > 2-aminobenzoic acid > NC1=C(C=CC=C1)C(=O)O > NC1=C(C=CC=C1)C(=O)O > InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H > RWZYAGGXGHYGMB-BGGKNDAXCO > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > inactive > 0 > no positive results > no positive results > no positive results > inactive > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive; multispecies inactive > TR 36 > http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -6.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 20095 > 95 > 20095 > 96_CPDBAS_v5c > C14H8O2 > 208.2121 > defined organic > parent > tested chemical > 9,10-Anthraquinone > 84-65-1 > single chemical compound > 9,10-anthraquinone > O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 > O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3 > InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H > RZVHIXYEVGDQDX-UHFFFAOYAA > Carcinogenicity > TD50; Tumor Target Sites > mouse > active > 0 > no positive results > no positive results > no positive results > inactive > inactive > inactive > multisex inactive > http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html $$$$ 33 30 0 0 0 0 0 0 0 0 2 V2000 12.0104 -4.5373 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 2.4492 -4.9297 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 15.6998 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6637 -7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3920 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -7.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8281 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -7.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 31 2 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 M CHG 4 1 1 2 1 19 -1 26 -1 M END > 20096 > 96 > 39240 > 97_CPDBAS_v5c > C8H10K2O15Sb2 > 667.8726 > organometallic > tested chemical > Antimony potassium tartrate > 28300-74-5 > single chemical compound > dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate > [K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O > InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;; > WBTCZEPSIIFINA-DYFLWLNICK > Carcinogenicity > TD50; Tumor Target Sites > mouse > inactive > 0 > no positive results > inactive > inactive > http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9967 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 20097 > 97 > 20097 > 98_CPDBAS_v5c > C15H23ClO4S > 334.8587 > defined organic > parent > tested chemical > Aramite > 140-57-8 > single chemical compound > 2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite > CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl > CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl > InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 > YKFRAOGHWKADFJ-UHFFFAOYAL > Carcinogenicity > TD50; Tumor Target Sites > rat; mouse > 96.7 > 0.288778520611828 > 31 > TD50 is harmonic mean of more than one positive test > liver > active > 158 > 0.471840809272687 > 32 > liver > no positive results > active > active > active > multispecies active > http://potency.berkeley.edu/chempages/ARAMITE.html $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 M END > 20098 > 98 > 20098 > 99_CPDBAS_v5c > C8H14ClNO2 > 191.6571 > defined organic > complex HCl > tested chemical > Arecoline.HCl > 61-94-9 > single chemical compound > parent [63-75-2] > methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride > O=C(OC)C1=CCCN(C)C1.[H]Cl > O=C(OC)C1=CCCN(C)C1 > InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H > LQSWCSYIDIBGRR-UHFFFAOYAO > Carcinogenicity > TD50; Tumor Target Sites > mouse > 39.5 > 0.206097243462413 > 36 > TD50 is harmonic mean of more than one positive test > lung; stomach; vascular system > lung; vascular system > active > active > active > multisite active; multisex active > http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html $$$$ 26 28 0 0 0 0 0 0 0 0 2 V2000 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4949 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 15 17 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 4 3 1 14 -1 20 -1 26 1 M END > 20099 > 99 > 20099 > 100_CPDBAS_v5c > C17H10NNaO7 > 363.2536 > defined organic > salt Na > representative component in mixture > Aristolochic acid, sodium salt (77% AA I, 21% AA II) > 10190-99-5 > mixture or formulation > structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9] > sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate > [O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+] > [O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O > InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m > BQVOPWJSBBMGBR-KEMNOBITCY > Carcinogenicity > TD50; Tumor Target Sites > rat > active > 0.0141 > 50 > TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active > stomach > stomach > active > active > active > multisex active > kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture > http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html $$$$