diff options
Diffstat (limited to 'test/data/CPDBAS_v5c_1547_29Apr2008part.sdf')
| -rw-r--r-- | test/data/CPDBAS_v5c_1547_29Apr2008part.sdf | 13553 |
1 files changed, 0 insertions, 13553 deletions
diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf deleted file mode 100644 index d7eb740..0000000 --- a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +++ /dev/null @@ -1,13553 +0,0 @@ -
-
-
- 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
-> <DSSTox_RID>
-20001
-
-> <DSSTox_CID>
-1
-
-> <DSSTox_Generic_SID>
-20001
-
-> <DSSTox_FileID>
-1_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H9N3
-
-> <STRUCTURE_MolecularWeight>
-183.2122
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-A-alpha-C
-
-> <TestSubstance_CASRN>
-26148-68-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-blank
-
-> <STRUCTURE_ChemicalName_IUPAC>
-9H-pyrido[2,3-b]indol-2-amine
-
-> <STRUCTURE_SMILES>
-NC1C=CC2=C(N=1)NC3=CC=CC=C23
-
-> <STRUCTURE_Parent_SMILES>
-NC1C=CC2=C(N=1)NC3=CC=CC=C23
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-FJTNLJLPLJDTRM-DXMPFREMCP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-blank
-
-> <TD50_Rat_mmol>
-blank
-
-> <ActivityScore_CPDBAS_Rat>
-blank
-
-> <TD50_Rat_Note>
-blank
-
-> <TargetSites_Rat_Male>
-blank
-
-> <TargetSites_Rat_Female>
-blank
-
-> <TargetSites_Rat_BothSexes>
-blank
-
-> <ActivityOutcome_CPDBAS_Rat>
-blank
-
-> <TD50_Mouse_mg>
-49.8
-
-> <TD50_Mouse_mmol>
-0.271815959854202
-
-> <ActivityScore_CPDBAS_Mouse>
-35
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver; vascular system
-
-> <TargetSites_Mouse_Female>
-liver; vascular system
-
-> <TargetSites_Mouse_BothSexes>
-blank
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <TD50_Hamster_mg>
-blank
-
-> <TD50_Hamster_mmol>
-blank
-
-> <ActivityScore_CPDBAS_Hamster>
-blank
-
-> <TD50_Hamster_Note>
-blank
-
-> <TargetSites_Hamster_Male>
-blank
-
-> <TargetSites_Hamster_Female>
-blank
-
-> <TargetSites_Hamster_BothSexes>
-blank
-
-> <ActivityOutcome_CPDBAS_Hamster>
-blank
-
-> <TD50_Dog_mg>
-blank
-
-> <TargetSites_Dog>
-blank
-
-> <TD50_Rhesus_mg>
-blank
-
-> <TargetSites_Rhesus>
-blank
-
-> <TD50_Cynomolgus_mg>
-blank
-
-> <TargetSites_Cynomolgus>
-blank
-
-> <TD50_Dog_Primates_Note>
-blank
-
-> <ActivityOutcome_CPDBAS_Dog_Primates>
-blank
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <Note_CPDBAS>
-blank
-
-> <NTP_TechnicalReport>
-blank
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-40770
-
-> <DSSTox_CID>
-10606
-
-> <DSSTox_Generic_SID>
-30606
-
-> <DSSTox_FileID>
-2_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C4H4KNO4S
-
-> <STRUCTURE_MolecularWeight>
-201.2422
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-salt K
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acesulfame-K
-
-> <TestSubstance_CASRN>
-55589-62-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [33665-90-6]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide
-
-> <STRUCTURE_SMILES>
-O=S([N-]C1=O)(OC(C)=C1)=O.[K+]
-
-> <STRUCTURE_Parent_SMILES>
-O=S(NC1=O)(OC(C)=C1)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-WBZFUFAFFUEMEI-COHKJUPYCC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-Mouse added v5a; chemical added v5a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20002
-
-> <DSSTox_CID>
-2
-
-> <DSSTox_Generic_SID>
-39224
-
-> <DSSTox_FileID>
-3_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C2H4O
-
-> <STRUCTURE_MolecularWeight>
-44.0526
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetaldehyde
-
-> <TestSubstance_CASRN>
-75-07-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acetaldehyde
-
-> <STRUCTURE_SMILES>
-CC=O
-
-> <STRUCTURE_Parent_SMILES>
-CC=O
-
-> <STRUCTURE_InChI>
-InChI=1/C2H4O/c1-2-3/h2H,1H3
-
-> <STRUCTURE_InChIKey>
-IKHGUXGNUITLKF-UHFFFAOYAB
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; hamster
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-153
-
-> <TD50_Rat_mmol>
-3.4731207692622
-
-> <ActivityScore_CPDBAS_Rat>
-20
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-nasal cavity
-
-> <TargetSites_Rat_Female>
-nasal cavity
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Hamster_mg>
-565
-
-> <TD50_Hamster_mmol>
-12.8255766969486
-
-> <ActivityScore_CPDBAS_Hamster>
-1
-
-> <TD50_Hamster_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Hamster_Male>
-nasal cavity; oral cavity
-
-> <TargetSites_Hamster_Female>
-oral cavity
-
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20003
-
-> <DSSTox_CID>
-3
-
-> <DSSTox_Generic_SID>
-39225
-
-> <DSSTox_FileID>
-4_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C4H8N2O
-
-> <STRUCTURE_MolecularWeight>
-100.12
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetaldehyde methylformylhydrazone
-
-> <TestSubstance_CASRN>
-16568-02-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N'-[(1E)-ethylidene]-N-methylformic hydrazide
-
-> <STRUCTURE_SMILES>
-CC=NN(C)C=O
-
-> <STRUCTURE_Parent_SMILES>
-CC=NN(C)C=O
-
-> <STRUCTURE_InChI>
-InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
-
-> <STRUCTURE_InChIKey>
-IMAGWKUTFZRWSB-HWKANZROBR
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Mouse_mg>
-2.51
-
-> <TD50_Mouse_mmol>
-2.50699161006792E-02
-
-> <ActivityScore_CPDBAS_Mouse>
-46
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung; preputial gland
-
-> <TargetSites_Mouse_Female>
-clitoral gland; lung; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20004
-
-> <DSSTox_CID>
-4
-
-> <DSSTox_Generic_SID>
-20004
-
-> <DSSTox_FileID>
-5_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C2H5NO
-
-> <STRUCTURE_MolecularWeight>
-59.0672
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetaldoxime
-
-> <TestSubstance_CASRN>
-107-29-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(1E)-acetaldehyde oxime
-
-> <STRUCTURE_SMILES>
-CC=NO
-
-> <STRUCTURE_Parent_SMILES>
-CC=NO
-
-> <STRUCTURE_InChI>
-InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
-
-> <STRUCTURE_InChIKey>
-FZENGILVLUJGJX-NSCUHMNNBP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETALDOXIME.html
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20005
-
-> <DSSTox_CID>
-5
-
-> <DSSTox_Generic_SID>
-20005
-
-> <DSSTox_FileID>
-6_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C2H5NO
-
-> <STRUCTURE_MolecularWeight>
-59.0672
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetamide
-
-> <TestSubstance_CASRN>
-60-35-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acetamide
-
-> <STRUCTURE_SMILES>
-CC(=O)N
-
-> <STRUCTURE_Parent_SMILES>
-CC(=O)N
-
-> <STRUCTURE_InChI>
-InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2
-
-> <STRUCTURE_InChIKey>
-DLFVBJFMPXGRIB-ZZOWFUDICC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-180
-
-> <TD50_Rat_mmol>
-3.04737654739009
-
-> <ActivityScore_CPDBAS_Rat>
-21
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-liver
-
-> <TargetSites_Rat_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-3010
-
-> <TD50_Mouse_mmol>
-50.9589078202454
-
-> <ActivityScore_CPDBAS_Mouse>
-9
-
-> <TargetSites_Mouse_Male>
-hematopoietic system
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETAMIDE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20006
-
-> <DSSTox_CID>
-6
-
-> <DSSTox_Generic_SID>
-20006
-
-> <DSSTox_FileID>
-7_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H9NO2
-
-> <STRUCTURE_MolecularWeight>
-151.1626
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetaminophen
-
-> <TestSubstance_CASRN>
-103-90-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-(4-hydroxyphenyl)acetamide
-
-> <STRUCTURE_SMILES>
-C1(=CC=C(C=C1)O)NC(C)=O
-
-> <STRUCTURE_Parent_SMILES>
-C1(=CC=C(C=C1)O)NC(C)=O
-
-> <STRUCTURE_InChI>
-InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H
-
-> <STRUCTURE_InChIKey>
-RZVAJINKPMORJF-BGGKNDAXCW
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-495
-
-> <TD50_Rat_mmol>
-3.27461951567385
-
-> <ActivityScore_CPDBAS_Rat>
-20
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-liver; urinary bladder
-
-> <TargetSites_Rat_Female>
-liver; urinary bladder
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-1620
-
-> <TD50_Mouse_mmol>
-10.7169365967508
-
-> <ActivityScore_CPDBAS_Mouse>
-17
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 394; final call in CPDB differs due to additional data
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20007
-
-> <DSSTox_CID>
-7
-
-> <DSSTox_Generic_SID>
-20007
-
-> <DSSTox_FileID>
-8_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H20N2O4S
-
-> <STRUCTURE_MolecularWeight>
-324.3953
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetohexamide
-
-> <TestSubstance_CASRN>
-968-81-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide
-
-> <STRUCTURE_SMILES>
-O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
-
-> <STRUCTURE_Parent_SMILES>
-O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-VGZSUPCWNCWDAN-XQMQJMAZCC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 050
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20008
-
-> <DSSTox_CID>
-8
-
-> <DSSTox_Generic_SID>
-20008
-
-> <DSSTox_FileID>
-9_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H10N4O3S
-
-> <STRUCTURE_MolecularWeight>
-266.274
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone
-
-> <TestSubstance_CASRN>
-18523-69-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone
-
-> <STRUCTURE_SMILES>
-C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-CUWVNOSSZYUJAE-NDKGDYFDCK
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-6.05
-
-> <TD50_Rat_mmol>
-2.27209566086062E-02
-
-> <ActivityScore_CPDBAS_Rat>
-43
-
-> <TargetSites_Rat_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html
-
-$$$$
-
-
-
- 3 2 0 0 0 0 0 0 0 0 1 V2000
- 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 3 0 0 0 0
-M END
-> <DSSTox_RID>
-20009
-
-> <DSSTox_CID>
-9
-
-> <DSSTox_Generic_SID>
-20009
-
-> <DSSTox_FileID>
-10_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C2H3N
-
-> <STRUCTURE_MolecularWeight>
-41.0519
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetonitrile
-
-> <TestSubstance_CASRN>
-75-05-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acetonitrile
-
-> <STRUCTURE_SMILES>
-CC#N
-
-> <STRUCTURE_Parent_SMILES>
-CC#N
-
-> <STRUCTURE_InChI>
-InChI=1/C2H3N/c1-2-3/h1H3
-
-> <STRUCTURE_InChIKey>
-WEVYAHXRMPXWCK-UHFFFAOYAJ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 447
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETONITRILE.html
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 5 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20010
-
-> <DSSTox_CID>
-10
-
-> <DSSTox_Generic_SID>
-20010
-
-> <DSSTox_FileID>
-11_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H7NO
-
-> <STRUCTURE_MolecularWeight>
-73.0938
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acetoxime
-
-> <TestSubstance_CASRN>
-127-06-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-propan-2-one oxime
-
-> <STRUCTURE_SMILES>
-CC(=NO)C
-
-> <STRUCTURE_Parent_SMILES>
-CC(=NO)C
-
-> <STRUCTURE_InChI>
-InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3
-
-> <STRUCTURE_InChIKey>
-PXAJQJMDEXJWFB-UHFFFAOYAK
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-12.1
-
-> <TD50_Rat_mmol>
-0.165540716175654
-
-> <ActivityScore_CPDBAS_Rat>
-34
-
-> <TargetSites_Rat_Male>
-liver
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACETOXIME.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20011
-
-> <DSSTox_CID>
-11
-
-> <DSSTox_Generic_SID>
-39226
-
-> <DSSTox_FileID>
-12_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H12O4
-
-> <STRUCTURE_MolecularWeight>
-220.2213
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1'-Acetoxysafrole
-
-> <TestSubstance_CASRN>
-34627-78-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate
-
-> <STRUCTURE_SMILES>
-O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
-
-> <STRUCTURE_Parent_SMILES>
-O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-TXUCQVJZBXYDKH-UHFFFAOYAY
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-25
-
-> <TD50_Rat_mmol>
-0.113522170652884
-
-> <ActivityScore_CPDBAS_Rat>
-35
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20012
-
-> <DSSTox_CID>
-12
-
-> <DSSTox_Generic_SID>
-20012
-
-> <DSSTox_FileID>
-13_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H12N2O2
-
-> <STRUCTURE_MolecularWeight>
-180.206
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-N'-Acetyl-4-(hydroxymethyl) phenylhydrazine
-
-> <TestSubstance_CASRN>
-65734-38-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N'-[4-(hydroxymethyl)phenyl]acetohydrazide
-
-> <STRUCTURE_SMILES>
-N(NC(C)=O)C1=CC=C(C=C1)CO
-
-> <STRUCTURE_Parent_SMILES>
-N(NC(C)=O)C1=CC=C(C=C1)CO
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-UFFJUAYKLIGSJF-KZFATGLACR
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-241
-
-> <TD50_Mouse_mmol>
-1.33735835654751
-
-> <ActivityScore_CPDBAS_Mouse>
-27
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung; vascular system
-
-> <TargetSites_Mouse_Female>
-lung; vascular system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20013
-
-> <DSSTox_CID>
-13
-
-> <DSSTox_Generic_SID>
-20013
-
-> <DSSTox_FileID>
-14_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H9N3O2
-
-> <STRUCTURE_MolecularWeight>
-179.178
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Acetyl-2-isonicotinoylhydrazine
-
-> <TestSubstance_CASRN>
-1078-38-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N'-acetylpyridine-4-carbohydrazide
-
-> <STRUCTURE_SMILES>
-N(NC(C)=O)C(C1=CC=NC=C1)=O
-
-> <STRUCTURE_Parent_SMILES>
-N(NC(C)=O)C(C1=CC=NC=C1)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-CVBGNAKQQUWBQV-PZWAIHAUCF
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-330
-
-> <TD50_Mouse_mmol>
-1.84174396410274
-
-> <ActivityScore_CPDBAS_Mouse>
-25
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung
-
-> <TargetSites_Mouse_Female>
-lung
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20014
-
-> <DSSTox_CID>
-14
-
-> <DSSTox_Generic_SID>
-20014
-
-> <DSSTox_FileID>
-15_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H8O4
-
-> <STRUCTURE_MolecularWeight>
-168.1488
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-3-Acetyl-6-methyl-2,4-pyrandione
-
-> <TestSubstance_CASRN>
-520-45-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-tautomers
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
-
-> <STRUCTURE_SMILES>
-O=C1C(C(=O)OC(=C1)C)C(=O)C
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C(C(=O)OC(=C1)C)C(=O)C
-
-> <STRUCTURE_InChI>
-InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
-
-> <STRUCTURE_InChIKey>
-PGRHXDWITVMQBC-UHFFFAOYAH
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20015
-
-> <DSSTox_CID>
-15
-
-> <DSSTox_Generic_SID>
-20015
-
-> <DSSTox_FileID>
-16_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H10N2O
-
-> <STRUCTURE_MolecularWeight>
-150.1778
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Acetyl-2-phenylhydrazine
-
-> <TestSubstance_CASRN>
-114-83-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N'-phenylacetohydrazide
-
-> <STRUCTURE_SMILES>
-C1(NNC(C)=O)=CC=CC=C1
-
-> <STRUCTURE_Parent_SMILES>
-C1(NNC(C)=O)=CC=CC=C1
-
-> <STRUCTURE_InChI>
-InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H
-
-> <STRUCTURE_InChIKey>
-UICBCXONCUFSOI-BGGKNDAXCP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Mouse_mg>
-51.2
-
-> <TD50_Mouse_mmol>
-0.34092921856626
-
-> <ActivityScore_CPDBAS_Mouse>
-34
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-vascular system
-
-> <TargetSites_Mouse_Female>
-vascular system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20016
-
-> <DSSTox_CID>
-16
-
-> <DSSTox_Generic_SID>
-39243
-
-> <DSSTox_FileID>
-17_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H13NO
-
-> <STRUCTURE_MolecularWeight>
-211.2628
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Acetylaminobiphenyl
-
-> <TestSubstance_CASRN>
-4075-79-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-biphenyl-4-ylacetamide
-
-> <STRUCTURE_SMILES>
-CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
-
-> <STRUCTURE_Parent_SMILES>
-CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-SVLDILRDQOVJED-YAQRNVERCM
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-1.18
-
-> <TD50_Rat_mmol>
-5.58546038393887E-03
-
-> <ActivityScore_CPDBAS_Rat>
-49
-
-> <TargetSites_Rat_Female>
-mammary gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-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
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- 8 13 1 0 0 0 0
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- 10 11 2 0 0 0 0
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- 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
-> <DSSTox_RID>
-20017
-
-> <DSSTox_CID>
-17
-
-> <DSSTox_Generic_SID>
-20017
-
-> <DSSTox_FileID>
-18_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H13NO
-
-> <STRUCTURE_MolecularWeight>
-223.2738
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Acetylaminofluorene
-
-> <TestSubstance_CASRN>
-28314-03-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-9H-fluoren-1-ylacetamide
-
-> <STRUCTURE_SMILES>
-CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
-
-> <STRUCTURE_Parent_SMILES>
-CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-POECHIXSIXBYKI-WYUMXYHSCQ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
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- 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
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- 8 9 1 0 0 0 0
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- 10 11 1 0 0 0 0
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- 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
-> <DSSTox_RID>
-20018
-
-> <DSSTox_CID>
-18
-
-> <DSSTox_Generic_SID>
-39227
-
-> <DSSTox_FileID>
-19_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H13NO
-
-> <STRUCTURE_MolecularWeight>
-223.2698
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Acetylaminofluorene
-
-> <TestSubstance_CASRN>
-53-96-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-9H-fluoren-2-ylacetamide
-
-> <STRUCTURE_SMILES>
-C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
-
-> <STRUCTURE_Parent_SMILES>
-C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-CZIHNRWJTSTCEX-WYUMXYHSCF
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse; hamster; rhesus
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-1.22
-
-> <TD50_Rat_mmol>
-5.46424102140101E-03
-
-> <ActivityScore_CPDBAS_Rat>
-49
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-liver; mammary gland; skin
-
-> <TargetSites_Rat_Female>
-liver; mammary gland; skin
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-7.59
-
-> <TD50_Mouse_mmol>
-3.39947453708473E-02
-
-> <ActivityScore_CPDBAS_Mouse>
-45
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
-
-> <TargetSites_Mouse_Male>
-liver; urinary bladder
-
-> <TargetSites_Mouse_Female>
-liver; urinary bladder
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <TD50_Hamster_mg>
-17.4
-
-> <TD50_Hamster_mmol>
-7.79326178462112E-02
-
-> <ActivityScore_CPDBAS_Hamster>
-53
-
-> <TargetSites_Hamster_Male>
-liver
-
-> <TargetSites_Hamster_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-> <TargetSites_Rhesus>
-no positive results
-
-> <TD50_Dog_Primates_Note>
-no positive results for Rhesus
-
-> <ActivityOutcome_CPDBAS_Dog_Primates>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20019
-
-> <DSSTox_CID>
-19
-
-> <DSSTox_Generic_SID>
-20019
-
-> <DSSTox_FileID>
-20_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H13NO
-
-> <STRUCTURE_MolecularWeight>
-223.2698
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Acetylaminofluorene
-
-> <TestSubstance_CASRN>
-28322-02-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-9H-fluoren-4-ylacetamide
-
-> <STRUCTURE_SMILES>
-C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
-
-> <STRUCTURE_Parent_SMILES>
-C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-PHPWISAFHNEMSR-WYUMXYHSCU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20020
-
-> <DSSTox_CID>
-20
-
-> <DSSTox_Generic_SID>
-20020
-
-> <DSSTox_FileID>
-21_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H11NO3
-
-> <STRUCTURE_MolecularWeight>
-193.1992
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Acetylaminophenylacetic acid
-
-> <TestSubstance_CASRN>
-18699-02-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-[4-(acetylamino)phenyl]acetic acid
-
-> <STRUCTURE_SMILES>
-O=C(O)Cc1ccc(cc1)NC(C)=O
-
-> <STRUCTURE_Parent_SMILES>
-O=C(O)Cc1ccc(cc1)NC(C)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-MROJXXOCABQVEF-KZZMUEETCP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <Note_CPDBAS>
-Rat added v2a; Mouse added v2a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
-
-$$$$
-
-
-
- 10 9 0 0 1 0 0 0 0 0 1 V2000
- 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 1 3 1 1 0 0 0
- 1 9 1 0 0 0 0
- 2 5 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 6 2 0 0 0 0
- 4 10 1 0 0 0 0
- 8 9 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20021
-
-> <DSSTox_CID>
-21
-
-> <DSSTox_Generic_SID>
-20021
-
-> <DSSTox_FileID>
-22_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C5H9NO3S
-
-> <STRUCTURE_MolecularWeight>
-163.1949
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-N-acetylcysteine
-
-> <TestSubstance_CASRN>
-616-91-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-acetyl-L-cysteine
-
-> <STRUCTURE_SMILES>
-CC(=O)N[C@@H](CS)C(=O)O
-
-> <STRUCTURE_Parent_SMILES>
-CC(=O)N[C@@H](CS)C(=O)O
-
-> <STRUCTURE_InChI>
-InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
-
-> <STRUCTURE_InChIKey>
-PWKSKIMOESPYIA-JVBVHTJODB
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <Note_CPDBAS>
-Rat added v2a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20022
-
-> <DSSTox_CID>
-22
-
-> <DSSTox_Generic_SID>
-20022
-
-> <DSSTox_FileID>
-23_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H7ClF3NO5
-
-> <STRUCTURE_MolecularWeight>
-361.6573
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acifluorfen
-
-> <TestSubstance_CASRN>
-50594-66-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid
-
-> <STRUCTURE_SMILES>
-OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-NUFNQYOELLVIPL-UYBDAZJACV
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-141
-
-> <TD50_Mouse_mmol>
-0.389871848293951
-
-> <ActivityScore_CPDBAS_Mouse>
-33
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver; stomach
-
-> <TargetSites_Mouse_Female>
-liver; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACIFLUORFEN.html
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
-M END
-> <DSSTox_RID>
-20023
-
-> <DSSTox_CID>
-23
-
-> <DSSTox_Generic_SID>
-20023
-
-> <DSSTox_FileID>
-24_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H4O
-
-> <STRUCTURE_MolecularWeight>
-56.0633
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrolein
-
-> <TestSubstance_CASRN>
-107-02-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acrylaldehyde
-
-> <STRUCTURE_SMILES>
-C=CC=O
-
-> <STRUCTURE_Parent_SMILES>
-C=CC=O
-
-> <STRUCTURE_InChI>
-InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2
-
-> <STRUCTURE_InChIKey>
-HGINCPLSRVDWNT-UHFFFAOYAQ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACROLEIN.html
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1520 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3040 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3040 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4560 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 3 7 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20024
-
-> <DSSTox_CID>
-24
-
-> <DSSTox_Generic_SID>
-20024
-
-> <DSSTox_FileID>
-25_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H14O2
-
-> <STRUCTURE_MolecularWeight>
-130.1864
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrolein diethylacetal
-
-> <TestSubstance_CASRN>
-3054-95-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3,3-bis(ethyloxy)prop-1-ene
-
-> <STRUCTURE_SMILES>
-C=CC(OCC)OCC
-
-> <STRUCTURE_Parent_SMILES>
-C=CC(OCC)OCC
-
-> <STRUCTURE_InChI>
-InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
-
-> <STRUCTURE_InChIKey>
-MCIPQLOKVXSHTD-UHFFFAOYAI
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1525 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 2 0 0 0 0
- 4 5 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20025
-
-> <DSSTox_CID>
-25
-
-> <DSSTox_Generic_SID>
-20025
-
-> <DSSTox_FileID>
-26_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H5NO
-
-> <STRUCTURE_MolecularWeight>
-71.0786
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrolein oxime
-
-> <TestSubstance_CASRN>
-5314-33-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(1E)-prop-2-enal oxime
-
-> <STRUCTURE_SMILES>
-C=C/C=N/O
-
-> <STRUCTURE_Parent_SMILES>
-C=C/C=N/O
-
-> <STRUCTURE_InChI>
-InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+
-
-> <STRUCTURE_InChIKey>
-KMNIXISXZFPRDC-ONEGZZNKBI
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20026
-
-> <DSSTox_CID>
-26
-
-> <DSSTox_Generic_SID>
-20026
-
-> <DSSTox_FileID>
-27_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C20H19NO3
-
-> <STRUCTURE_MolecularWeight>
-321.3698
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acronycine
-
-> <TestSubstance_CASRN>
-7008-42-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one
-
-> <STRUCTURE_SMILES>
-CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
-
-> <STRUCTURE_Parent_SMILES>
-CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-SMPZPKRDRQOOHT-UHFFFAOYAD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <TD50_Rat_mg>
-0.505
-
-> <TD50_Rat_mmol>
-1.57139843258452E-03
-
-> <ActivityScore_CPDBAS_Rat>
-55
-
-> <TD50_Rat_Note>
-positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-bone; peritoneal cavity
-
-> <TargetSites_Rat_Female>
-mammary gland; peritoneal cavity
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-NTP bioassay inadequate
-
-> <TargetSites_Mouse_Male>
-NTP bioassay inadequate
-
-> <TargetSites_Mouse_Female>
-NTP bioassay inadequate
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inconclusive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <NTP_TechnicalReport>
-TR 49
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACRONYCINE.html
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
-M END
-> <DSSTox_RID>
-20027
-
-> <DSSTox_CID>
-27
-
-> <DSSTox_Generic_SID>
-20027
-
-> <DSSTox_FileID>
-28_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H5NO
-
-> <STRUCTURE_MolecularWeight>
-71.0779
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrylamide
-
-> <TestSubstance_CASRN>
-79-06-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acrylamide
-
-> <STRUCTURE_SMILES>
-NC(=O)C=C
-
-> <STRUCTURE_Parent_SMILES>
-NC(=O)C=C
-
-> <STRUCTURE_InChI>
-InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
-
-> <STRUCTURE_InChIKey>
-HRPVXLWXLXDGHG-LGEMBHMGCJ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-3.75
-
-> <TD50_Rat_mmol>
-0.052759015108775
-
-> <ActivityScore_CPDBAS_Rat>
-39
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-nervous system; peritoneal cavity; thyroid gland
-
-> <TargetSites_Rat_Female>
-clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <Note_CPDBAS>
-TD50_Rat modified v3a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACRYLAMIDE.html
-
-$$$$
-
-
-
- 5 4 0 0 0 0 0 0 0 0 1 V2000
- 3.4567 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 2 0 0 0 0
-M END
-> <DSSTox_RID>
-20028
-
-> <DSSTox_CID>
-28
-
-> <DSSTox_Generic_SID>
-39229
-
-> <DSSTox_FileID>
-29_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H4O2
-
-> <STRUCTURE_MolecularWeight>
-72.0627
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrylic acid
-
-> <TestSubstance_CASRN>
-79-10-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acrylic acid
-
-> <STRUCTURE_SMILES>
-OC(=O)C=C
-
-> <STRUCTURE_Parent_SMILES>
-OC(=O)C=C
-
-> <STRUCTURE_InChI>
-InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H
-
-> <STRUCTURE_InChIKey>
-NIXOWILDQLNWCW-JLSKMEETCA
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20029
-
-> <DSSTox_CID>
-29
-
-> <DSSTox_Generic_SID>
-20029
-
-> <DSSTox_FileID>
-30_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H3N
-
-> <STRUCTURE_MolecularWeight>
-53.0626
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Acrylonitrile
-
-> <TestSubstance_CASRN>
-107-13-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-acrylonitrile
-
-> <STRUCTURE_SMILES>
-C=CC#N
-
-> <STRUCTURE_Parent_SMILES>
-C=CC#N
-
-> <STRUCTURE_InChI>
-InChI=1/C3H3N/c1-2-3-4/h2H,1H2
-
-> <STRUCTURE_InChIKey>
-NLHHRLWOUZZQLW-UHFFFAOYAG
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-16.9
-
-> <TD50_Rat_mmol>
-0.318491743714028
-
-> <ActivityScore_CPDBAS_Rat>
-31
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
-
-> <TargetSites_Rat_Male>
-ear Zymbals gland; nervous system; oral cavity; small intestine; stomach
-
-> <TargetSites_Rat_Female>
-ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-6.32
-
-> <TD50_Mouse_mmol>
-0.119104604749861
-
-> <ActivityScore_CPDBAS_Mouse>
-39
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-harderian gland; stomach
-
-> <TargetSites_Mouse_Female>
-harderian gland; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <Note_CPDBAS>
-Mouse added v5a
-
-> <ChemicalPage_URL>
-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
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- 89 91 1 0 0 0 0
- 91 92 1 0 0 0 0
- 91 93 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20030
-
-> <DSSTox_CID>
-30
-
-> <DSSTox_Generic_SID>
-20030
-
-> <DSSTox_FileID>
-31_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C63H88N12O16
-
-> <STRUCTURE_MolecularWeight>
-1269.4436
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-Actinomycin C
-
-> <TestSubstance_CASRN>
-8052-16-2
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-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
-
-> <STRUCTURE_ChemicalName_IUPAC>
-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)
-
-> <STRUCTURE_SMILES>
-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
-
-> <STRUCTURE_Parent_SMILES>
-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
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-QCXJFISCRQIYID-IFORFJDKDU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html
-
-$$$$
-
-
-
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- 90 92 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20031
-
-> <DSSTox_CID>
-31
-
-> <DSSTox_Generic_SID>
-20031
-
-> <DSSTox_FileID>
-32_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C62H86N12O16
-
-> <STRUCTURE_MolecularWeight>
-1255.417
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Actinomycin D
-
-> <TestSubstance_CASRN>
-50-76-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-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
-
-> <STRUCTURE_SMILES>
-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
-
-> <STRUCTURE_Parent_SMILES>
-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
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-RJURFGZVJUQBHK-HQANWYOLDQ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-0.00111
-
-> <TD50_Rat_mmol>
-8.84168367960606E-07
-
-> <ActivityScore_CPDBAS_Rat>
-88
-
-> <TD50_Rat_Note>
-positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-peritoneal cavity
-
-> <TargetSites_Rat_Female>
-peritoneal cavity
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <Note_CPDBAS>
-TD50_Rat_Note modified v5a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20032
-
-> <DSSTox_CID>
-32
-
-> <DSSTox_Generic_SID>
-20032
-
-> <DSSTox_FileID>
-33_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H12N2O2
-
-> <STRUCTURE_MolecularWeight>
-144.1717
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Adipamide
-
-> <TestSubstance_CASRN>
-628-94-4
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-hexanediamide
-
-> <STRUCTURE_SMILES>
-NC(=O)CCCCC(=O)N
-
-> <STRUCTURE_Parent_SMILES>
-NC(=O)CCCCC(=O)N
-
-> <STRUCTURE_InChI>
-InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2
-
-> <STRUCTURE_InChIKey>
-GVNWZKBFMFUVNX-UNXFWZPKCL
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20033
-
-> <DSSTox_CID>
-33
-
-> <DSSTox_Generic_SID>
-20033
-
-> <DSSTox_FileID>
-34_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H8N2O5
-
-> <STRUCTURE_MolecularWeight>
-248.1916
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-AF-2
-
-> <TestSubstance_CASRN>
-3688-53-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
-
-> <STRUCTURE_SMILES>
-O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
-
-> <STRUCTURE_Parent_SMILES>
-O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-LYAHJFZLDZDIOH-SDXKRDFODJ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse; hamster
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-29.4
-
-> <TD50_Rat_mmol>
-0.118456869612026
-
-> <ActivityScore_CPDBAS_Rat>
-35
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
-
-> <TargetSites_Rat_Male>
-mammary gland
-
-> <TargetSites_Rat_Female>
-mammary gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-131
-
-> <TD50_Mouse_mmol>
-0.527818024461747
-
-> <ActivityScore_CPDBAS_Mouse>
-31
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
-
-> <TargetSites_Mouse_Male>
-stomach
-
-> <TargetSites_Mouse_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <TD50_Hamster_mg>
-164
-
-> <TD50_Hamster_mmol>
-0.660779816883408
-
-> <ActivityScore_CPDBAS_Hamster>
-30
-
-> <TD50_Hamster_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Hamster_Male>
-esophagus; stomach
-
-> <TargetSites_Hamster_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Hamster>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <Note_CPDBAS>
-structure modified v5b
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20034
-
-> <DSSTox_CID>
-34
-
-> <DSSTox_Generic_SID>
-20034
-
-> <DSSTox_FileID>
-35_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C17H14O6
-
-> <STRUCTURE_MolecularWeight>
-314.294
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aflatoxicol
-
-> <TestSubstance_CASRN>
-29611-03-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(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
-
-> <STRUCTURE_SMILES>
-O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
-
-> <STRUCTURE_Parent_SMILES>
-O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-WYIWLDSPNDMZIT-BTKFHORUBM
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-0.00247
-
-> <TD50_Rat_mmol>
-7.85888372033828E-06
-
-> <ActivityScore_CPDBAS_Rat>
-78
-
-> <TargetSites_Rat_Male>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20035
-
-> <DSSTox_CID>
-35
-
-> <DSSTox_Generic_SID>
-20035
-
-> <DSSTox_FileID>
-36_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C17H12O6
-
-> <STRUCTURE_MolecularWeight>
-312.2736
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aflatoxin B1
-
-> <TestSubstance_CASRN>
-1162-65-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
-
-> <STRUCTURE_SMILES>
-C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
-
-> <STRUCTURE_Parent_SMILES>
-C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-OQIQSTLJSLGHID-UHFFFAOYAB
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse; rhesus; cynomolgus; tree shrew
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-0.0032
-
-> <TD50_Rat_mmol>
-1.02474240537785E-05
-
-> <ActivityScore_CPDBAS_Rat>
-77
-
-> <TD50_Rat_Note>
-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
-
-> <TargetSites_Rat_Male>
-kidney; large intestine; liver
-
-> <TargetSites_Rat_Female>
-large intestine; liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <TD50_Rhesus_mg>
-0.0082
-
-> <TargetSites_Rhesus>
-gall bladder; liver; vascular system
-
-> <TD50_Cynomolgus_mg>
-0.0201
-
-> <TargetSites_Cynomolgus>
-gall bladder; liver; vascular system
-
-> <TD50_Dog_Primates_Note>
-Tree Shrew (TD50=0.0269; Target Sites=liver)
-
-> <ActivityOutcome_CPDBAS_Dog_Primates>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <Note_CPDBAS>
-TD50_Rat_Note modified v5a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20036
-
-> <DSSTox_CID>
-36
-
-> <DSSTox_Generic_SID>
-20036
-
-> <DSSTox_FileID>
-37_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C17H12O7
-
-> <STRUCTURE_MolecularWeight>
-328.273
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-Aflatoxin, crude
-
-> <TestSubstance_CASRN>
-1402-68-2
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-mixture of aflatoxins, structure shown G1 [1165-39-5]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-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
-
-> <STRUCTURE_SMILES>
-O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-XWIYFDMXXLINPU-UHFFFAOYAD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <TD50_Rat_mg>
-0.00299
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TD50_Rat_Note>
-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
-
-> <TargetSites_Rat_Male>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-0.343
-
-> <ActivityScore_CPDBAS_Mouse>
-50
-
-> <TargetSites_Mouse_Male>
-hematopoietic system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multispecies active
-
-> <Note_CPDBAS>
-TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html
-
-$$$$
-
-
-
- 0 0 0 0 0 0 0 0 0 0 1 V2000
-M END
-> <DSSTox_RID>
-20037
-
-> <DSSTox_Generic_SID>
-20037
-
-> <DSSTox_FileID>
-38_CPDBAS_v5c
-
-> <STRUCTURE_ChemicalType>
-no structure
-
-> <STRUCTURE_Shown>
-no structure
-
-> <TestSubstance_ChemicalName>
-Agar
-
-> <TestSubstance_CASRN>
-9002-18-0
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <STRUCTURE_InChI>
-InChI=1//
-
-> <STRUCTURE_InChIKey>
-MOSFIJXAXDLOML-UHFFFAOYAM
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 230
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AGAR.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20038
-
-> <DSSTox_CID>
-38
-
-> <DSSTox_Generic_SID>
-20038
-
-> <DSSTox_FileID>
-39_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H11ClO3
-
-> <STRUCTURE_MolecularWeight>
-226.6562
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Alclofenac
-
-> <TestSubstance_CASRN>
-22131-79-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
-
-> <STRUCTURE_SMILES>
-C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
-
-> <STRUCTURE_Parent_SMILES>
-C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-ARHWPKZXBHOEEE-NDKGDYFDCL
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-Rat added v2a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20039
-
-> <DSSTox_CID>
-39
-
-> <DSSTox_Generic_SID>
-39223
-
-> <DSSTox_FileID>
-40_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H14N2O2S
-
-> <STRUCTURE_MolecularWeight>
-190.2633
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aldicarb
-
-> <TestSubstance_CASRN>
-116-06-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
-
-> <STRUCTURE_SMILES>
-CC(C=NOC(=O)NC)(SC)C
-
-> <STRUCTURE_Parent_SMILES>
-CC(C=NOC(=O)NC)(SC)C
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-QGLZXHRNAYXIBU-RVKZGWQMDN
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 136
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20040
-
-> <DSSTox_CID>
-40
-
-> <DSSTox_Generic_SID>
-20040
-
-> <DSSTox_FileID>
-41_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H8Cl6
-
-> <STRUCTURE_MolecularWeight>
-364.9099
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aldrin
-
-> <TestSubstance_CASRN>
-309-00-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
-
-> <STRUCTURE_SMILES>
-ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
-
-> <STRUCTURE_Parent_SMILES>
-ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-QBYJBZPUGVGKQQ-UHFFFAOYAT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <TD50_Mouse_mg>
-1.27
-
-> <TD50_Mouse_mmol>
-3.48031116722237E-03
-
-> <ActivityScore_CPDBAS_Mouse>
-56
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_BothSexes>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 21; final call in CPDB differs due to additional data
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20041
-
-> <DSSTox_CID>
-41
-
-> <DSSTox_Generic_SID>
-20041
-
-> <DSSTox_FileID>
-42_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C18H29NaO3S
-
-> <STRUCTURE_MolecularWeight>
-348.4758
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-salt Na
-
-> <STRUCTURE_Shown>
-representative isomer in mixture
-
-> <TestSubstance_ChemicalName>
-Alkylbenzenesulfonate, linear
-
-> <TestSubstance_CASRN>
-42615-29-2
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-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
-
-> <STRUCTURE_ChemicalName_IUPAC>
-sodium 4-(dodecan-2-yl)benzenesulfonate
-
-> <STRUCTURE_SMILES>
-O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]
-
-> <STRUCTURE_Parent_SMILES>
-O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-GHRHULTYHYEOQB-MFZBKVKLCJ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-structure modified v5b
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20042
-
-> <DSSTox_CID>
-42
-
-> <DSSTox_Generic_SID>
-20042
-
-> <DSSTox_FileID>
-43_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H27NO
-
-> <STRUCTURE_MolecularWeight>
-201.3489
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative isomer in mixture
-
-> <TestSubstance_ChemicalName>
-Alkyldimethylamine oxides, commercial grade
-
-> <TestSubstance_CASRN>
-NOCAS
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-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
-
-> <STRUCTURE_ChemicalName_IUPAC>
-decyl(dimethyl)amine oxide
-
-> <STRUCTURE_SMILES>
-[O-][N+](C)(C)CCCCCCCCCC
-
-> <STRUCTURE_Parent_SMILES>
-[O-][N+](C)(C)CCCCCCCCCC
-
-> <STRUCTURE_InChI>
-InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
-
-> <STRUCTURE_InChIKey>
-ZRKZFNZPJKEWPC-UHFFFAOYAU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20043
-
-> <DSSTox_CID>
-43
-
-> <DSSTox_Generic_SID>
-20043
-
-> <DSSTox_FileID>
-44_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C4H6N4O3
-
-> <STRUCTURE_MolecularWeight>
-158.1164
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allantoin
-
-> <TestSubstance_CASRN>
-97-59-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-(2,5-dioxoimidazolidin-4-yl)urea
-
-> <STRUCTURE_SMILES>
-O=C1C(NC(=O)N1)NC(=O)N
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C(NC(=O)N1)NC(=O)N
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-POJWUDADGALRAB-BANUENCFCI
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLANTOIN.html
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20044
-
-> <DSSTox_CID>
-44
-
-> <DSSTox_Generic_SID>
-20044
-
-> <DSSTox_FileID>
-45_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H6O
-
-> <STRUCTURE_MolecularWeight>
-58.0791
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allyl alcohol
-
-> <TestSubstance_CASRN>
-107-18-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-prop-2-en-1-ol
-
-> <STRUCTURE_SMILES>
-C=CCO
-
-> <STRUCTURE_Parent_SMILES>
-C=CCO
-
-> <STRUCTURE_InChI>
-InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2
-
-> <STRUCTURE_InChIKey>
-XXROGKLTLUQVRX-UHFFFAOYAC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-Mutagenicity_SAL_CPDB added v3a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html
-
-$$$$
-
-
-
- 4 3 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20045
-
-> <DSSTox_CID>
-45
-
-> <DSSTox_Generic_SID>
-39231
-
-> <DSSTox_FileID>
-46_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H5Cl
-
-> <STRUCTURE_MolecularWeight>
-76.5248
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allyl chloride
-
-> <TestSubstance_CASRN>
-107-05-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3-chloroprop-1-ene
-
-> <STRUCTURE_SMILES>
-C=CCCl
-
-> <STRUCTURE_Parent_SMILES>
-C=CCCl
-
-> <STRUCTURE_InChI>
-InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
-
-> <STRUCTURE_InChIKey>
-OSDWBNJEKMUWAV-UHFFFAOYAQ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-NTP bioassay inadequate
-
-> <TargetSites_Rat_Male>
-NTP bioassay inadequate
-
-> <TargetSites_Rat_Female>
-NTP bioassay inadequate
-
-> <ActivityOutcome_CPDBAS_Rat>
-inconclusive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <NTP_TechnicalReport>
-TR 73
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20046
-
-> <DSSTox_CID>
-46
-
-> <DSSTox_Generic_SID>
-39232
-
-> <DSSTox_FileID>
-47_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H10O2
-
-> <STRUCTURE_MolecularWeight>
-114.1424
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allyl glycidyl ether
-
-> <TestSubstance_CASRN>
-106-92-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-[(allyloxy)methyl]oxirane
-
-> <STRUCTURE_SMILES>
-C=CCOCC1CO1
-
-> <STRUCTURE_Parent_SMILES>
-C=CCOCC1CO1
-
-> <STRUCTURE_InChI>
-InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
-
-> <STRUCTURE_InChIKey>
-LSWYGACWGAICNM-UHFFFAOYAR
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <TD50_Mouse_mg>
-182
-
-> <TD50_Mouse_mmol>
-1.59449950237598
-
-> <ActivityScore_CPDBAS_Mouse>
-26
-
-> <TargetSites_Mouse_Male>
-nasal cavity
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 376
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html
-
-$$$$
-
-
-
- 6 5 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 2 0 0 0 0
-M END
-> <DSSTox_RID>
-20047
-
-> <DSSTox_CID>
-47
-
-> <DSSTox_Generic_SID>
-20047
-
-> <DSSTox_FileID>
-48_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C4H5NS
-
-> <STRUCTURE_MolecularWeight>
-99.1542
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allyl isothiocyanate
-
-> <TestSubstance_CASRN>
-57-06-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3-isothiocyanatoprop-1-ene
-
-> <STRUCTURE_SMILES>
-C=CCN=C=S
-
-> <STRUCTURE_Parent_SMILES>
-C=CCN=C=S
-
-> <STRUCTURE_InChI>
-InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
-
-> <STRUCTURE_InChIKey>
-ZOJBYZNEUISWFT-UHFFFAOYAS
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-96
-
-> <TD50_Rat_mmol>
-0.968188942072045
-
-> <ActivityScore_CPDBAS_Rat>
-26
-
-> <TargetSites_Rat_Male>
-urinary bladder
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 234
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20048
-
-> <DSSTox_CID>
-48
-
-> <DSSTox_Generic_SID>
-39233
-
-> <DSSTox_FileID>
-49_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H14O2
-
-> <STRUCTURE_MolecularWeight>
-142.1956
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allyl isovalerate
-
-> <TestSubstance_CASRN>
-2835-39-4
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-allyl 3-methylbutanoate
-
-> <STRUCTURE_SMILES>
-O=C(CC(C)C)OCC=C
-
-> <STRUCTURE_Parent_SMILES>
-O=C(CC(C)C)OCC=C
-
-> <STRUCTURE_InChI>
-InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
-
-> <STRUCTURE_InChIKey>
-HOMAGVUCNZNWBC-UHFFFAOYAF
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-123
-
-> <TD50_Rat_mmol>
-0.865005668248525
-
-> <ActivityScore_CPDBAS_Rat>
-26
-
-> <TargetSites_Rat_Male>
-hematopoietic system
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-62.8
-
-> <TD50_Mouse_mmol>
-0.441645170455345
-
-> <ActivityScore_CPDBAS_Mouse>
-32
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-hematopoietic system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 253
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20049
-
-> <DSSTox_CID>
-49
-
-> <DSSTox_Generic_SID>
-20049
-
-> <DSSTox_FileID>
-50_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C4H7N3O2
-
-> <STRUCTURE_MolecularWeight>
-129.1182
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Allyl-1-nitrosourea
-
-> <TestSubstance_CASRN>
-760-56-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-nitroso-1-prop-2-en-1-ylurea
-
-> <STRUCTURE_SMILES>
-NC(=O)N(CC=C)N=O
-
-> <STRUCTURE_Parent_SMILES>
-NC(=O)N(CC=C)N=O
-
-> <STRUCTURE_InChI>
-InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2
-
-> <STRUCTURE_InChIKey>
-WBBDVRPSJSJSPC-GLFQYTTQCA
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-0.341
-
-> <TD50_Rat_mmol>
-2.64099096796579E-03
-
-> <ActivityScore_CPDBAS_Rat>
-52
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-large intestine; lung; stomach
-
-> <TargetSites_Rat_Female>
-mammary gland; stomach; uterus
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html
-
-$$$$
-
-
-
- 7 5 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 2 0 0 0 0
- 2 3 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 6 7 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20050
-
-> <DSSTox_CID>
-50
-
-> <DSSTox_Generic_SID>
-20050
-
-> <DSSTox_FileID>
-51_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H9ClN2
-
-> <STRUCTURE_MolecularWeight>
-108.5705
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Allylhydrazine.HCl
-
-> <TestSubstance_CASRN>
-52207-83-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [7422-78-8]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-prop-2-en-1-ylhydrazine hydrochloride
-
-> <STRUCTURE_SMILES>
-C=CCNN.HCl
-
-> <STRUCTURE_Parent_SMILES>
-C=CCNN
-
-> <STRUCTURE_InChI>
-InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
-
-> <STRUCTURE_InChIKey>
-PWGPATVPEGLIAN-UHFFFAOYAO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-34.2
-
-> <TD50_Mouse_mmol>
-0.315002694101989
-
-> <ActivityScore_CPDBAS_Mouse>
-34
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung
-
-> <TargetSites_Mouse_Female>
-lung; vascular system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20051
-
-> <DSSTox_CID>
-51
-
-> <DSSTox_Generic_SID>
-39234
-
-> <DSSTox_FileID>
-52_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-AlKO8S2
-
-> <STRUCTURE_MolecularWeight>
-258.18674
-
-> <STRUCTURE_ChemicalType>
-inorganic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aluminum potassium sulfate
-
-> <TestSubstance_CASRN>
-10043-67-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-aluminum potassium sulfate
-
-> <STRUCTURE_SMILES>
-O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-GRLPQNLYRHEGIJ-MHPHYJPNCZ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20052
-
-> <DSSTox_CID>
-52
-
-> <DSSTox_Generic_SID>
-39235
-
-> <DSSTox_FileID>
-53_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H7Br2NO2
-
-> <STRUCTURE_MolecularWeight>
-381.0189
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Amino-2,4-dibromoanthraquinone
-
-> <TestSubstance_CASRN>
-81-49-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-amino-2,4-dibromo-9,10-anthraquinone
-
-> <STRUCTURE_SMILES>
-O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-ZINRVIQBCHAZMM-UHFFFAOYAC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-46
-
-> <TD50_Rat_mmol>
-0.120728919221592
-
-> <ActivityScore_CPDBAS_Rat>
-35
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-kidney; large intestine; liver; urinary bladder
-
-> <TargetSites_Rat_Female>
-kidney; large intestine; liver; urinary bladder
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-477
-
-> <TD50_Mouse_mmol>
-1.25190640149347
-
-> <ActivityScore_CPDBAS_Mouse>
-27
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver; lung; stomach
-
-> <TargetSites_Mouse_Female>
-liver; lung; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 383
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20053
-
-> <DSSTox_CID>
-53
-
-> <DSSTox_Generic_SID>
-20053
-
-> <DSSTox_FileID>
-54_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H14N2O2
-
-> <STRUCTURE_MolecularWeight>
-194.2304
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-3-Amino-4-ethoxyacetanilide
-
-> <TestSubstance_CASRN>
-17026-81-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-N-[3-amino-4-(ethyloxy)phenyl]acetamide
-
-> <STRUCTURE_SMILES>
-NC1=C(C=CC(=C1)NC(=O)C)OCC
-
-> <STRUCTURE_Parent_SMILES>
-NC1=C(C=CC(=C1)NC(=O)C)OCC
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-XTXFAVHDQCHWCS-XWKXFZRBCV
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <TD50_Mouse_mg>
-2070
-
-> <TD50_Mouse_mmol>
-10.6574460022736
-
-> <ActivityScore_CPDBAS_Mouse>
-17
-
-> <TargetSites_Mouse_Male>
-thyroid gland
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 112
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20054
-
-> <DSSTox_CID>
-54
-
-> <DSSTox_Generic_SID>
-20054
-
-> <DSSTox_FileID>
-55_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H15ClN2
-
-> <STRUCTURE_MolecularWeight>
-246.7353
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-3-Amino-9-ethylcarbazole.HCl
-
-> <TestSubstance_CASRN>
-6109-97-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [132-32-1]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-9-ethyl-9H-carbazol-3-amine hydrochloride
-
-> <STRUCTURE_SMILES>
-CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-UUYSTZWIFZYHRM-UHFFFAOYAB
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-57.2
-
-> <TD50_Rat_mmol>
-0.231827387487725
-
-> <ActivityScore_CPDBAS_Rat>
-32
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-ear Zymbals gland; liver; skin
-
-> <TargetSites_Rat_Female>
-ear Zymbals gland; liver; uterus
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-38.6
-
-> <TD50_Mouse_mmol>
-0.156442957290667
-
-> <ActivityScore_CPDBAS_Mouse>
-37
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 93
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20055
-
-> <DSSTox_CID>
-55
-
-> <DSSTox_Generic_SID>
-20055
-
-> <DSSTox_FileID>
-56_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H15N2
-
-> <STRUCTURE_MolecularWeight>
-210.2744
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-3-Amino-9-ethylcarbazole mixture
-
-> <TestSubstance_CASRN>
-NOCAS
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-9-ethyl-9H-carbazol-3-amine
-
-> <STRUCTURE_SMILES>
-CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
-
-> <STRUCTURE_Parent_SMILES>
-CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-OXEUETBFKVCRNP-UHFFFAOYAV
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-26.4
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TD50_Rat_Note>
-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
-
-> <TargetSites_Rat_Male>
-ear Zymbals gland; liver; skin
-
-> <TargetSites_Rat_Female>
-ear Zymbals gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-38
-
-> <ActivityScore_CPDBAS_Mouse>
-50
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <Note_CPDBAS>
-TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
-
-> <NTP_TechnicalReport>
-TR 93
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20056
-
-> <DSSTox_CID>
-56
-
-> <DSSTox_Generic_SID>
-39236
-
-> <DSSTox_FileID>
-57_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H14N8S3
-
-> <STRUCTURE_MolecularWeight>
-330.4561
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole
-
-> <TestSubstance_CASRN>
-78441-84-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-BL-6341
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine
-
-> <STRUCTURE_SMILES>
-N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
-
-> <STRUCTURE_Parent_SMILES>
-N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-MOMKQYRYLQUFMV-GVMYFUFNCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-4990
-
-> <TD50_Rat_mmol>
-15.1003416187506
-
-> <ActivityScore_CPDBAS_Rat>
-14
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-stomach
-
-> <TargetSites_Rat_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <Note_CPDBAS>
-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
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20057
-
-> <DSSTox_CID>
-57
-
-> <DSSTox_Generic_SID>
-20057
-
-> <DSSTox_FileID>
-58_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H11NO2
-
-> <STRUCTURE_MolecularWeight>
-237.2533
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Amino-2-methylanthraquinone
-
-> <TestSubstance_CASRN>
-82-28-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-C.I. 60700
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-amino-2-methylanthracene-9,10-dione
-
-> <STRUCTURE_SMILES>
-O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-ZLCUIOWQYBYEBG-UHFFFAOYAP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-59.2
-
-> <TD50_Rat_mmol>
-0.249522345948402
-
-> <ActivityScore_CPDBAS_Rat>
-32
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-kidney; liver
-
-> <TargetSites_Rat_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-174
-
-> <TD50_Mouse_mmol>
-0.733393381672668
-
-> <ActivityScore_CPDBAS_Mouse>
-30
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 111
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20058
-
-> <DSSTox_CID>
-58
-
-> <DSSTox_Generic_SID>
-20058
-
-> <DSSTox_FileID>
-59_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H4N4O4
-
-> <STRUCTURE_MolecularWeight>
-196.122
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
-
-> <TestSubstance_CASRN>
-3775-55-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
-
-> <STRUCTURE_SMILES>
-O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
-
-> <STRUCTURE_Parent_SMILES>
-O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-VTWQUFUBSCXPOW-IAUQMDSZCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-3.67
-
-> <TD50_Rat_mmol>
-1.87128420065062E-02
-
-> <ActivityScore_CPDBAS_Rat>
-44
-
-> <TargetSites_Rat_Female>
-kidney; lung; mammary gland; stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active
-
-> <ChemicalPage_URL>
-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
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-M CHG 2 8 1 9 -1
-M END
-> <DSSTox_RID>
-20059
-
-> <DSSTox_CID>
-59
-
-> <DSSTox_Generic_SID>
-20059
-
-> <DSSTox_FileID>
-60_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H4N4O3S
-
-> <STRUCTURE_MolecularWeight>
-212.1826
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
-
-> <TestSubstance_CASRN>
-712-68-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
-
-> <STRUCTURE_SMILES>
-NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-SXZZHGJWUBJKHH-IAUQMDSZCG
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-0.662
-
-> <TD50_Rat_mmol>
-3.11995422810353E-03
-
-> <ActivityScore_CPDBAS_Rat>
-52
-
-> <TargetSites_Rat_Female>
-kidney; lung; mammary gland; stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active
-
-> <ChemicalPage_URL>
-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
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- 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
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- 3 4 1 0 0 0 0
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- 4 5 1 0 0 0 0
- 7 8 2 0 0 0 0
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- 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
-> <DSSTox_RID>
-20060
-
-> <DSSTox_CID>
-60
-
-> <DSSTox_Generic_SID>
-39237
-
-> <DSSTox_FileID>
-61_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H5N3O3S
-
-> <STRUCTURE_MolecularWeight>
-211.1948
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-4-(5-nitro-2-furyl)thiazole
-
-> <TestSubstance_CASRN>
-38514-71-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
-
-> <STRUCTURE_SMILES>
-NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-ZAVLMIGIVYJYMU-FSHFIPFOCT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-5.85
-
-> <TD50_Rat_mmol>
-2.76995456327523E-02
-
-> <ActivityScore_CPDBAS_Rat>
-42
-
-> <TargetSites_Rat_Female>
-stomach; urinary bladder
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-7.87
-
-> <TD50_Mouse_mmol>
-3.72641750649164E-02
-
-> <ActivityScore_CPDBAS_Mouse>
-44
-
-> <TargetSites_Mouse_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multispecies active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html
-
-$$$$
-
-
-
- 16 17 0 0 0 0 0 0 0 0 2 V2000
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- 14 16 1 0 0 0 0
-M CHG 2 14 1 16 -1
-M END
-> <DSSTox_RID>
-20061
-
-> <DSSTox_CID>
-61
-
-> <DSSTox_Generic_SID>
-20061
-
-> <DSSTox_FileID>
-62_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H6N4O4
-
-> <STRUCTURE_MolecularWeight>
-222.1598
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
-
-> <TestSubstance_CASRN>
-28754-68-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
-
-> <STRUCTURE_SMILES>
-NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
-
-> <STRUCTURE_InChI>
-InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
-
-> <STRUCTURE_InChIKey>
-RMZNNIOKNRDECR-OYGOROAMDP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-112
-
-> <TD50_Mouse_mmol>
-0.504141613379198
-
-> <ActivityScore_CPDBAS_Mouse>
-32
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-hematopoietic system; stomach
-
-> <TargetSites_Mouse_Female>
-hematopoietic system; stomach
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
-
-$$$$
-
-
-
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- 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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- 2 3 1 0 0 0 0
- 2 11 1 0 0 0 0
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- 6 9 1 0 0 0 0
- 7 8 2 0 0 0 0
-M CHG 2 2 1 11 -1
-M END
-> <DSSTox_RID>
-20062
-
-> <DSSTox_CID>
-62
-
-> <DSSTox_Generic_SID>
-20062
-
-> <DSSTox_FileID>
-63_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H6N2O3
-
-> <STRUCTURE_MolecularWeight>
-154.1234
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-4-nitrophenol
-
-> <TestSubstance_CASRN>
-99-57-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-4-nitrophenol
-
-> <STRUCTURE_SMILES>
-O=[N+](C1=CC(=C(C=C1)O)N)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-O=[N+](C1=CC(=C(C=C1)O)N)[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
-
-> <STRUCTURE_InChIKey>
-VLZVIIYRNMWPSN-UHFFFAOYAN
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-839
-
-> <TD50_Rat_mmol>
-5.44368992638366
-
-> <ActivityScore_CPDBAS_Rat>
-18
-
-> <TargetSites_Rat_Male>
-kidney
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 339
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
-
-$$$$
-
-
-
- 11 11 0 0 0 0 0 0 0 0 2 V2000
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- 7 8 2 0 0 0 0
-M CHG 2 2 1 11 -1
-M END
-> <DSSTox_RID>
-20063
-
-> <DSSTox_CID>
-63
-
-> <DSSTox_Generic_SID>
-20063
-
-> <DSSTox_FileID>
-64_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H6N2O3
-
-> <STRUCTURE_MolecularWeight>
-154.1234
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-nitrophenol
-
-> <TestSubstance_CASRN>
-121-88-0
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-5-nitrophenol
-
-> <STRUCTURE_SMILES>
-O=[N+](C1=CC(=C(C=C1)N)O)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-O=[N+](C1=CC(=C(C=C1)N)O)[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2
-
-> <STRUCTURE_InChIKey>
-DOPJTDJKZNWLRB-UHFFFAOYAU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-111
-
-> <TD50_Rat_mmol>
-0.720202123752785
-
-> <ActivityScore_CPDBAS_Rat>
-27
-
-> <TargetSites_Rat_Male>
-pancreas
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 334
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html
-
-$$$$
-
-
-
- 11 11 0 0 0 0 0 0 0 0 2 V2000
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- 5 8 1 0 0 0 0
- 6 7 2 0 0 0 0
- 9 10 2 0 0 0 0
- 9 11 1 0 0 0 0
-M CHG 2 9 1 11 -1
-M END
-> <DSSTox_RID>
-20064
-
-> <DSSTox_CID>
-64
-
-> <DSSTox_Generic_SID>
-20064
-
-> <DSSTox_FileID>
-65_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H6N2O3
-
-> <STRUCTURE_MolecularWeight>
-154.1234
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Amino-2-nitrophenol
-
-> <TestSubstance_CASRN>
-119-34-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-amino-2-nitrophenol
-
-> <STRUCTURE_SMILES>
-OC1=C(C=C(C=C1)N)[N+](=O)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-OC1=C(C=C(C=C1)N)[N+](=O)[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
-
-> <STRUCTURE_InChIKey>
-WHODQVWERNSQEO-UHFFFAOYAM
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-309
-
-> <TD50_Rat_mmol>
-2.00488699314965
-
-> <ActivityScore_CPDBAS_Rat>
-23
-
-> <TargetSites_Rat_Male>
-urinary bladder
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <NTP_TechnicalReport>
-TR 94
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20065
-
-> <DSSTox_CID>
-65
-
-> <DSSTox_Generic_SID>
-39238
-
-> <DSSTox_FileID>
-66_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H7N3O2S
-
-> <STRUCTURE_MolecularWeight>
-221.2332
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-4-(p-nitrophenyl)thiazole
-
-> <TestSubstance_CASRN>
-2104-09-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-(4-nitrophenyl)-1,3-thiazol-2-amine
-
-> <STRUCTURE_SMILES>
-NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-RIKJWJIWXCUKQV-GIMVELNWCN
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-9.95
-
-> <TD50_Mouse_mmol>
-4.49751664759177E-02
-
-> <ActivityScore_CPDBAS_Mouse>
-43
-
-> <TargetSites_Mouse_Female>
-hematopoietic system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20066
-
-> <DSSTox_CID>
-66
-
-> <DSSTox_Generic_SID>
-20066
-
-> <DSSTox_FileID>
-67_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C3H3N3O2S
-
-> <STRUCTURE_MolecularWeight>
-145.1398
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-nitrothiazole
-
-> <TestSubstance_CASRN>
-121-66-4
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-nitro-1,3-thiazol-2-amine
-
-> <STRUCTURE_SMILES>
-O=[N+](C1=CN=C(S1)N)[O-]
-
-> <STRUCTURE_Parent_SMILES>
-O=[N+](C1=CN=C(S1)N)[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2
-
-> <STRUCTURE_InChIKey>
-MIHADVKEHAFNPG-LGEMBHMGCP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-44.6
-
-> <TD50_Rat_mmol>
-0.307289937012453
-
-> <ActivityScore_CPDBAS_Rat>
-31
-
-> <TargetSites_Rat_Male>
-no positive results; NTP assigned level of evidence positive
-
-> <TargetSites_Rat_Female>
-kidney; lung; mammary gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active
-
-> <Note_CPDBAS>
-TargetSites_Rat_Male modified v3a
-
-> <NTP_TechnicalReport>
-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".
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20067
-
-> <DSSTox_CID>
-67
-
-> <DSSTox_Generic_SID>
-20067
-
-> <DSSTox_FileID>
-68_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H10MgN2O4
-
-> <STRUCTURE_MolecularWeight>
-234.494
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex Mg(OH)2
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2
-
-> <TestSubstance_CASRN>
-18968-99-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [2152-34-3]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)
-
-> <STRUCTURE_SMILES>
-NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O
-
-> <STRUCTURE_Parent_SMILES>
-NC1=NC(C(C2=CC=CC=C2)O1)=O
-
-> <STRUCTURE_InChI>
-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;
-
-> <STRUCTURE_InChIKey>
-JOPOQPCBCUIPFX-VWMXNRJTCY
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
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- 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
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- 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
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- 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
-> <DSSTox_RID>
-20068
-
-> <DSSTox_CID>
-68
-
-> <DSSTox_Generic_SID>
-20068
-
-> <DSSTox_FileID>
-69_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H9NO2
-
-> <STRUCTURE_MolecularWeight>
-223.2268
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Aminoanthraquinone
-
-> <TestSubstance_CASRN>
-117-79-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-amino-9,10-anthraquinone
-
-> <STRUCTURE_SMILES>
-O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-XOGPDSATLSAZEK-UHFFFAOYAH
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-101
-
-> <TD50_Rat_mmol>
-0.452454633583423
-
-> <ActivityScore_CPDBAS_Rat>
-29
-
-> <TargetSites_Rat_Male>
-liver
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-1190
-
-> <TD50_Mouse_mmol>
-5.33090112835914
-
-> <ActivityScore_CPDBAS_Mouse>
-20
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-hematopoietic system; liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 144
-
-> <ChemicalPage_URL>
-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
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- 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
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- 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
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- 8 9 2 0 0 0 0
- 9 10 1 0 0 0 0
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- 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
-> <DSSTox_RID>
-20069
-
-> <DSSTox_CID>
-69
-
-> <DSSTox_Generic_SID>
-20069
-
-> <DSSTox_FileID>
-70_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H15N3
-
-> <STRUCTURE_MolecularWeight>
-225.289
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-o-Aminoazotoluene
-
-> <TestSubstance_CASRN>
-97-56-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
-
-> <STRUCTURE_SMILES>
-CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
-
-> <STRUCTURE_Parent_SMILES>
-CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
-
-> <STRUCTURE_InChI>
-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+
-
-> <STRUCTURE_InChIKey>
-PFRYFZZSECNQOL-WUKNDPDIBU
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-4.04
-
-> <TD50_Rat_mmol>
-1.79325222270062E-02
-
-> <ActivityScore_CPDBAS_Rat>
-44
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-liver
-
-> <TargetSites_Rat_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html
-
-$$$$
-
-
-
- 9 8 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.1544 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
- 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 4.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 5.7639 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 6.9183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 4 1 0 0 0 0
- 4 5 1 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 1 0 0 0 0
- 7 8 1 0 0 0 0
- 8 9 1 0 0 0 0
-M END
-> <DSSTox_RID>
-20070
-
-> <DSSTox_CID>
-70
-
-> <DSSTox_Generic_SID>
-20070
-
-> <DSSTox_FileID>
-71_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H13NO2
-
-> <STRUCTURE_MolecularWeight>
-131.1742
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-6-Aminocaproic acid
-
-> <TestSubstance_CASRN>
-60-32-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-6-aminohexanoic acid
-
-> <STRUCTURE_SMILES>
-OC(=O)CCCCCN
-
-> <STRUCTURE_Parent_SMILES>
-OC(=O)CCCCCN
-
-> <STRUCTURE_InChI>
-InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
-
-> <STRUCTURE_InChIKey>
-SLXKOJJOQWFEFD-FZOZFQFYCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20071
-
-> <DSSTox_CID>
-71
-
-> <DSSTox_Generic_SID>
-20071
-
-> <DSSTox_FileID>
-72_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H11N
-
-> <STRUCTURE_MolecularWeight>
-169.2224
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Aminodiphenyl
-
-> <TestSubstance_CASRN>
-92-67-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-biphenyl-4-amine
-
-> <STRUCTURE_SMILES>
-NC1=CC=C(C=C1)C2=CC=CC=C2
-
-> <STRUCTURE_Parent_SMILES>
-NC1=CC=C(C=C1)C2=CC=CC=C2
-
-> <STRUCTURE_InChI>
-InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
-
-> <STRUCTURE_InChIKey>
-DMVOXQPQNTYEKQ-UHFFFAOYAX
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Mouse_mg>
-2.1
-
-> <TD50_Mouse_mmol>
-1.24097046253924E-02
-
-> <ActivityScore_CPDBAS_Mouse>
-50
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver; urinary bladder
-
-> <TargetSites_Mouse_Female>
-liver; urinary bladder
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20072
-
-> <DSSTox_CID>
-72
-
-> <DSSTox_Generic_SID>
-20072
-
-> <DSSTox_FileID>
-73_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H12ClN
-
-> <STRUCTURE_MolecularWeight>
-205.6865
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-4-Aminodiphenyl.HCl
-
-> <TestSubstance_CASRN>
-2113-61-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [92-67-1]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-biphenyl-4-amine hydrochloride
-
-> <STRUCTURE_SMILES>
-NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-NC1(=CC=C(C=C1)C2=CC=CC=C2)
-
-> <STRUCTURE_InChI>
-InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
-
-> <STRUCTURE_InChIKey>
-GUHXYHYUBFCYGJ-UHFFFAOYAT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-0.98
-
-> <TD50_Rat_mmol>
-4.76453243163747E-03
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TargetSites_Rat_Female>
-mammary gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20073
-
-> <DSSTox_CID>
-73
-
-> <DSSTox_Generic_SID>
-39239
-
-> <DSSTox_FileID>
-74_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C12H9NO
-
-> <STRUCTURE_MolecularWeight>
-183.2092
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2-Aminodiphenylene oxide
-
-> <TestSubstance_CASRN>
-3693-22-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-dibenzo[b,d]furan-2-amine
-
-> <STRUCTURE_SMILES>
-NC3=CC1=C(C=C3)OC2=C1C=CC=C2
-
-> <STRUCTURE_Parent_SMILES>
-NC3=CC1=C(C=C3)OC2=C1C=CC=C2
-
-> <STRUCTURE_InChI>
-InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
-
-> <STRUCTURE_InChIKey>
-FFYZMBQLAYDJIG-UHFFFAOYAK
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-4.24
-
-> <TD50_Mouse_mmol>
-0.023142942603319
-
-> <ActivityScore_CPDBAS_Mouse>
-47
-
-> <TD50_Mouse_Note>
-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
-
-> <TargetSites_Mouse_Male>
-liver; urinary bladder
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20074
-
-> <DSSTox_CID>
-74
-
-> <DSSTox_Generic_SID>
-20074
-
-> <DSSTox_FileID>
-75_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H17NO2
-
-> <STRUCTURE_MolecularWeight>
-171.2388
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-(Aminomethyl)cyclohexaneacetic acid
-
-> <TestSubstance_CASRN>
-60142-96-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-[1-(aminomethyl)cyclohexyl]acetic acid
-
-> <STRUCTURE_SMILES>
-NCC1(CC(=O)O)CCCCC1
-
-> <STRUCTURE_Parent_SMILES>
-NCC1(CC(=O)O)CCCCC1
-
-> <STRUCTURE_InChI>
-InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
-
-> <STRUCTURE_InChIKey>
-UGJMXCAKCUNAIE-WXRBYKJCCG
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-5850
-
-> <TD50_Rat_mmol>
-34.1628182397914
-
-> <ActivityScore_CPDBAS_Rat>
-10
-
-> <TargetSites_Rat_Male>
-pancreas
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <Note_CPDBAS>
-Rat added v3a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20075
-
-> <DSSTox_CID>
-75
-
-> <DSSTox_Generic_SID>
-20075
-
-> <DSSTox_FileID>
-76_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H18N2O6S
-
-> <STRUCTURE_MolecularWeight>
-294.3247
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex H2SO4
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-2,2'-[(4-Aminophenyl)imino]bisethanol sulfate
-
-> <TestSubstance_CASRN>
-54381-16-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [7575-35-1]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)
-
-> <STRUCTURE_SMILES>
-OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1
-
-> <STRUCTURE_Parent_SMILES>
-OCCN(CCO)c1ccc(N)cc1
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-KMCFMEHSEWDYKG-ATDHBCBACR
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-Rat added v2a
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20076
-
-> <DSSTox_CID>
-76
-
-> <DSSTox_Generic_SID>
-20076
-
-> <DSSTox_FileID>
-77_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C2H4N4
-
-> <STRUCTURE_MolecularWeight>
-84.08
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-3-Aminotriazole
-
-> <TestSubstance_CASRN>
-61-82-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-tautomers
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1H-1,2,4-triazol-3-amine
-
-> <STRUCTURE_SMILES>
-C1(N=CNN=1)N
-
-> <STRUCTURE_Parent_SMILES>
-C1(N=CNN=1)N
-
-> <STRUCTURE_InChI>
-InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
-
-> <STRUCTURE_InChIKey>
-KLSJWNVTNUYHDU-YPUDGCQOCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse; hamster
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-9.94
-
-> <TD50_Rat_mmol>
-0.118220742150333
-
-> <ActivityScore_CPDBAS_Rat>
-35
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-thyroid gland
-
-> <TargetSites_Rat_Female>
-pituitary gland; thyroid gland
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-25.3
-
-> <TD50_Mouse_mmol>
-0.300903901046622
-
-> <ActivityScore_CPDBAS_Mouse>
-34
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-liver
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityScore_CPDBAS_Hamster>
-0
-
-> <TD50_Hamster_Note>
-no positive results
-
-> <TargetSites_Hamster_Male>
-no positive results
-
-> <TargetSites_Hamster_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Hamster>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20077
-
-> <DSSTox_CID>
-77
-
-> <DSSTox_Generic_SID>
-20077
-
-> <DSSTox_FileID>
-78_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H23NO2
-
-> <STRUCTURE_MolecularWeight>
-201.3058
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-11-Aminoundecanoic acid
-
-> <TestSubstance_CASRN>
-2432-99-7
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-11-aminoundecanoic acid
-
-> <STRUCTURE_SMILES>
-OC(=O)CCCCCCCCCCN
-
-> <STRUCTURE_Parent_SMILES>
-OC(=O)CCCCCCCCCCN
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-GUOSQNAUYHMCRU-NDKGDYFDCZ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-1100
-
-> <TD50_Rat_mmol>
-5.46432343231044
-
-> <ActivityScore_CPDBAS_Rat>
-18
-
-> <TargetSites_Rat_Male>
-liver; urinary bladder
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active
-
-> <NTP_TechnicalReport>
-TR 216
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html
-
-$$$$
-
-
-
- 6 4 0 0 0 0 0 0 0 0 2 V2000
- 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
- 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 1 0 0 0 0
- 2 4 1 0 0 0 0
- 2 5 1 0 0 0 0
-M CHG 2 2 1 6 -1
-M END
-> <DSSTox_RID>
-20078
-
-> <DSSTox_CID>
-78
-
-> <DSSTox_Generic_SID>
-20078
-
-> <DSSTox_FileID>
-79_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-H4ClN
-
-> <STRUCTURE_MolecularWeight>
-53.4915
-
-> <STRUCTURE_ChemicalType>
-inorganic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ammonium chloride
-
-> <TestSubstance_CASRN>
-12125-02-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-ammonium chloride
-
-> <STRUCTURE_SMILES>
-[H][N+]([H])([H])[H].[Cl-]
-
-> <STRUCTURE_InChI>
-InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
-
-> <STRUCTURE_InChIKey>
-NLXLAEXVIDQMFP-DWOZJLMICO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20079
-
-> <DSSTox_CID>
-79
-
-> <DSSTox_Generic_SID>
-20079
-
-> <DSSTox_FileID>
-80_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H14N2O7
-
-> <STRUCTURE_MolecularWeight>
-226.1858
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex 2NH4
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ammonium citrate
-
-> <TestSubstance_CASRN>
-3012-65-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [77-92-9]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-diammonium 2-(carboxymethyl)-2-hydroxybutanedioate
-
-> <STRUCTURE_SMILES>
-C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]
-
-> <STRUCTURE_Parent_SMILES>
-C(CC(O)=O)(CC(O)=O)(C(O)=O)O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-YXVFQADLFFNVDS-JYGIMERMCP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html
-
-$$$$
-
-
-
- 2 0 0 0 0 0 0 0 0 0 2 V2000
- 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
- 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-M CHG 2 1 1 2 -1
-M END
-> <DSSTox_RID>
-20080
-
-> <DSSTox_CID>
-80
-
-> <DSSTox_Generic_SID>
-20080
-
-> <DSSTox_FileID>
-81_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-H5NO
-
-> <STRUCTURE_MolecularWeight>
-35.0458
-
-> <STRUCTURE_ChemicalType>
-inorganic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ammonium hydroxide
-
-> <TestSubstance_CASRN>
-1336-21-6
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-ammonium hydroxide
-
-> <STRUCTURE_SMILES>
-[N+].[O-]
-
-> <STRUCTURE_InChI>
-InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
-
-> <STRUCTURE_InChIKey>
-VHUUQVKOLVNVRT-QBBVKLOVCT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20081
-
-> <DSSTox_CID>
-81
-
-> <DSSTox_Generic_SID>
-20081
-
-> <DSSTox_FileID>
-82_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C11H18N2O3
-
-> <STRUCTURE_MolecularWeight>
-226.2748
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Amobarbital
-
-> <TestSubstance_CASRN>
-57-43-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
-
-> <STRUCTURE_SMILES>
-N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
-
-> <STRUCTURE_Parent_SMILES>
-N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-VIROVYVQCGLCII-BAINRFMOCW
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
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- 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
-> <DSSTox_RID>
-20082
-
-> <DSSTox_CID>
-82
-
-> <DSSTox_Generic_SID>
-20082
-
-> <DSSTox_FileID>
-83_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C18H28N2O4S
-
-> <STRUCTURE_MolecularWeight>
-368.4909
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex bis H2SO4
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-dl-Amphetamine sulfate
-
-> <TestSubstance_CASRN>
-60-13-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-phenylpropan-2-amine sulfate (2:1)
-
-> <STRUCTURE_SMILES>
-O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C
-
-> <STRUCTURE_Parent_SMILES>
-C1=CC=CC=C1CC(N)C
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-PYHRZPFZZDCOPH-IPLSSONACD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 387
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20083
-
-> <DSSTox_CID>
-83
-
-> <DSSTox_Generic_SID>
-20083
-
-> <DSSTox_FileID>
-84_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C16H25N3O7S
-
-> <STRUCTURE_MolecularWeight>
-403.4506
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex 3H2O
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Ampicillin trihydrate
-
-> <TestSubstance_CASRN>
-7177-48-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem; parent [69-53-4]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-(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
-
-> <STRUCTURE_SMILES>
-[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
-
-> <STRUCTURE_Parent_SMILES>
-[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
-
-> <STRUCTURE_InChI>
-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;;;
-
-> <STRUCTURE_InChIKey>
-RXDALBZNGVATNY-FQLIROBNDT
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <Note_CPDBAS>
-structure modified v5b
-
-> <NTP_TechnicalReport>
-TR 318
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20084
-
-> <DSSTox_CID>
-84
-
-> <DSSTox_Generic_SID>
-20084
-
-> <DSSTox_FileID>
-85_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H13N3O2
-
-> <STRUCTURE_MolecularWeight>
-159.1876
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-1-Amyl-1-nitrosourea
-
-> <TestSubstance_CASRN>
-10589-74-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-nitroso-1-pentylurea
-
-> <STRUCTURE_SMILES>
-O=C(N(CCCCC)N=O)N
-
-> <STRUCTURE_Parent_SMILES>
-O=C(N(CCCCC)N=O)N
-
-> <STRUCTURE_InChI>
-InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2
-
-> <STRUCTURE_InChIKey>
-YYTNAQDGJQPZFU-IAUQMDSZCI
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-0.555
-
-> <TD50_Rat_mmol>
-3.48645246237772E-03
-
-> <ActivityScore_CPDBAS_Rat>
-51
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-hematopoietic system; lung; stomach
-
-> <TargetSites_Rat_Female>
-hematopoietic system; lung; mammary gland; stomach; uterus
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <Note_CPDBAS>
-TD50_Rat modified v5a
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
-
-$$$$
-
-
-
- 0 0 0 0 0 0 0 0 0 0 1 V2000
-M END
-> <DSSTox_RID>
-20085
-
-> <DSSTox_Generic_SID>
-20085
-
-> <DSSTox_FileID>
-86_CPDBAS_v5c
-
-> <STRUCTURE_ChemicalType>
-no structure
-
-> <STRUCTURE_Shown>
-no structure
-
-> <TestSubstance_ChemicalName>
-Amylopectin sulfate
-
-> <TestSubstance_CASRN>
-9047-13-6
-
-> <TestSubstance_Description>
-macromolecule
-
-> <ChemicalNote>
-non-linear polymer of glucose (Merck - amylopectic)
-
-> <STRUCTURE_InChI>
-InChI=1//
-
-> <STRUCTURE_InChIKey>
-MOSFIJXAXDLOML-UHFFFAOYAM
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <TD50_Rat_mg>
-283
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
-
-> <TargetSites_Rat_Male>
-large intestine
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <Note_CPDBAS>
-TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20086
-
-> <DSSTox_CID>
-86
-
-> <DSSTox_Generic_SID>
-20086
-
-> <DSSTox_FileID>
-87_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H12O
-
-> <STRUCTURE_MolecularWeight>
-148.2017
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-representative isomer in mixture
-
-> <TestSubstance_ChemicalName>
-Anethole
-
-> <TestSubstance_CASRN>
-104-46-1
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene
-
-> <STRUCTURE_SMILES>
-CC=CC1=CC=C(C=C1)OC
-
-> <STRUCTURE_Parent_SMILES>
-CC=CC1=CC=C(C=C1)OC
-
-> <STRUCTURE_InChI>
-InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
-
-> <STRUCTURE_InChIKey>
-RUVINXPYWBROJD-ARJAWSKDBC
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20087
-
-> <DSSTox_CID>
-87
-
-> <DSSTox_Generic_SID>
-20087
-
-> <DSSTox_FileID>
-88_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C10H12O
-
-> <STRUCTURE_MolecularWeight>
-148.2017
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-trans-Anethole
-
-> <TestSubstance_CASRN>
-4180-23-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
-
-> <STRUCTURE_SMILES>
-C/C=C/C1=CC=C(C=C1)OC
-
-> <STRUCTURE_Parent_SMILES>
-C/C=C/C1=CC=C(C=C1)OC
-
-> <STRUCTURE_InChI>
-InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
-
-> <STRUCTURE_InChIKey>
-RUVINXPYWBROJD-ONEGZZNKBR
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20088
-
-> <DSSTox_CID>
-88
-
-> <DSSTox_Generic_SID>
-20088
-
-> <DSSTox_FileID>
-89_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H11Cl3O6
-
-> <STRUCTURE_MolecularWeight>
-309.52834
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Anhydroglucochloral
-
-> <TestSubstance_CASRN>
-15879-93-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-Chlorlose-alpha, stereochem
-
-> <STRUCTURE_ChemicalName_IUPAC>
-1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose
-
-> <STRUCTURE_SMILES>
-O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
-
-> <STRUCTURE_Parent_SMILES>
-O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-OJYGBLRPYBAHRT-IPQSZEQABF
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <Note_CPDBAS>
-structure modified v5b
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20089
-
-> <DSSTox_CID>
-89
-
-> <DSSTox_Generic_SID>
-20089
-
-> <DSSTox_FileID>
-90_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C9H5Cl3N4
-
-> <STRUCTURE_MolecularWeight>
-275.5218
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Anilazine
-
-> <TestSubstance_CASRN>
-101-05-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
-
-> <STRUCTURE_SMILES>
-ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
-
-> <STRUCTURE_Parent_SMILES>
-ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-IMHBYKMAHXWHRP-NDKGDYFDCD
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 104
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ANILAZINE.html
-
-$$$$
-
-
-
- 7 7 0 0 0 0 0 0 0 0 1 V2000
- 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
- 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
- 1 2 1 0 0 0 0
- 2 3 2 0 0 0 0
- 2 7 1 0 0 0 0
- 3 4 1 0 0 0 0
- 4 5 2 0 0 0 0
- 5 6 1 0 0 0 0
- 6 7 2 0 0 0 0
-M END
-> <DSSTox_RID>
-20090
-
-> <DSSTox_CID>
-90
-
-> <DSSTox_Generic_SID>
-20090
-
-> <DSSTox_FileID>
-91_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H7N
-
-> <STRUCTURE_MolecularWeight>
-93.1265
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aniline
-
-> <TestSubstance_CASRN>
-62-53-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-aniline
-
-> <STRUCTURE_SMILES>
-NC1=CC=CC=C1
-
-> <STRUCTURE_Parent_SMILES>
-NC1=CC=CC=C1
-
-> <STRUCTURE_InChI>
-InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
-
-> <STRUCTURE_InChIKey>
-PAYRUJLWNCNPSJ-UHFFFAOYAP
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ANILINE.html
-
-$$$$
-
-
-
- 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
-> <DSSTox_RID>
-20091
-
-> <DSSTox_CID>
-91
-
-> <DSSTox_Generic_SID>
-20091
-
-> <DSSTox_FileID>
-92_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C6H8ClN
-
-> <STRUCTURE_MolecularWeight>
-129.5874
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aniline.HCl
-
-> <TestSubstance_CASRN>
-142-04-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [62-53-3]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-aniline hydrochloride
-
-> <STRUCTURE_SMILES>
-NC1=CC=CC=C1[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-NC1=CC=CC=C1
-
-> <STRUCTURE_InChI>
-InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
-
-> <STRUCTURE_InChIKey>
-MMCPOSDMTGQNKG-UHFFFAOYAJ
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <TD50_Rat_mg>
-269
-
-> <TD50_Rat_mmol>
-2.07581909969642
-
-> <ActivityScore_CPDBAS_Rat>
-22
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
-
-> <TargetSites_Rat_Male>
-peritoneal cavity; spleen; vascular system
-
-> <TargetSites_Rat_Female>
-peritoneal cavity
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <NTP_TechnicalReport>
-TR 130
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20092
-
-> <DSSTox_CID>
-92
-
-> <DSSTox_Generic_SID>
-20092
-
-> <DSSTox_FileID>
-93_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H10ClNO
-
-> <STRUCTURE_MolecularWeight>
-159.6134
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-o-Anisidine.HCl
-
-> <TestSubstance_CASRN>
-134-29-2
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [90-04-0]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-methoxyaniline hydrochloride
-
-> <STRUCTURE_SMILES>
-C1(=C(C=CC=C1)N)OC.[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-C1(=C(C=CC=C1)N)OC
-
-> <STRUCTURE_InChI>
-InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
-
-> <STRUCTURE_InChIKey>
-XCZCWGVXRBJCCD-UHFFFAOYAX
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-29.7
-
-> <TD50_Rat_mmol>
-0.186074602758916
-
-> <ActivityScore_CPDBAS_Rat>
-33
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_Male>
-kidney; thyroid gland; urinary bladder
-
-> <TargetSites_Rat_Female>
-urinary bladder
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-966
-
-> <TD50_Mouse_mmol>
-6.0521234432698
-
-> <ActivityScore_CPDBAS_Mouse>
-19
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-urinary bladder
-
-> <TargetSites_Mouse_Female>
-urinary bladder
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active; multispecies active
-
-> <NTP_TechnicalReport>
-TR 89
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20093
-
-> <DSSTox_CID>
-93
-
-> <DSSTox_Generic_SID>
-20093
-
-> <DSSTox_FileID>
-94_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H10ClNO
-
-> <STRUCTURE_MolecularWeight>
-159.6134
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-p-Anisidine.HCl
-
-> <TestSubstance_CASRN>
-20265-97-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [104-94-9]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-4-(methyloxy)aniline hydrochloride
-
-> <STRUCTURE_SMILES>
-C1(=CC=C(N)C=C1)OC.[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-C1(=CC=C(N)C=C1)OC
-
-> <STRUCTURE_InChI>
-InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
-
-> <STRUCTURE_InChIKey>
-VQYJLACQFYZHCO-UHFFFAOYAH
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 116
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20094
-
-> <DSSTox_CID>
-94
-
-> <DSSTox_Generic_SID>
-20094
-
-> <DSSTox_FileID>
-95_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C7H7NO2
-
-> <STRUCTURE_MolecularWeight>
-137.136
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Anthranilic acid
-
-> <TestSubstance_CASRN>
-118-92-3
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-aminobenzoic acid
-
-> <STRUCTURE_SMILES>
-NC1=C(C=CC=C1)C(=O)O
-
-> <STRUCTURE_Parent_SMILES>
-NC1=C(C=CC=C1)C(=O)O
-
-> <STRUCTURE_InChI>
-InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
-
-> <STRUCTURE_InChIKey>
-RWZYAGGXGHYGMB-BGGKNDAXCO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Rat>
-0
-
-> <TD50_Rat_Note>
-no positive results
-
-> <TargetSites_Rat_Male>
-no positive results
-
-> <TargetSites_Rat_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Rat>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive; multispecies inactive
-
-> <NTP_TechnicalReport>
-TR 36
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20095
-
-> <DSSTox_CID>
-95
-
-> <DSSTox_Generic_SID>
-20095
-
-> <DSSTox_FileID>
-96_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C14H8O2
-
-> <STRUCTURE_MolecularWeight>
-208.2121
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-9,10-Anthraquinone
-
-> <TestSubstance_CASRN>
-84-65-1
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-9,10-anthraquinone
-
-> <STRUCTURE_SMILES>
-O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
-
-> <STRUCTURE_Parent_SMILES>
-O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
-
-> <STRUCTURE_InChI>
-InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
-
-> <STRUCTURE_InChIKey>
-RZVHIXYEVGDQDX-UHFFFAOYAA
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TD50_Mouse_Note>
-no positive results
-
-> <TargetSites_Mouse_Male>
-no positive results
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-inactive
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20096
-
-> <DSSTox_CID>
-96
-
-> <DSSTox_Generic_SID>
-39240
-
-> <DSSTox_FileID>
-97_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H10K2O15Sb2
-
-> <STRUCTURE_MolecularWeight>
-667.8726
-
-> <STRUCTURE_ChemicalType>
-organometallic
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Antimony potassium tartrate
-
-> <TestSubstance_CASRN>
-28300-74-5
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-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
-
-> <STRUCTURE_SMILES>
-[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O
-
-> <STRUCTURE_InChI>
-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;;;
-
-> <STRUCTURE_InChIKey>
-WBTCZEPSIIFINA-DYFLWLNICK
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-inactive
-
-> <ActivityScore_CPDBAS_Mouse>
-0
-
-> <TargetSites_Mouse_BothSexes>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-inactive
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-inactive
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20097
-
-> <DSSTox_CID>
-97
-
-> <DSSTox_Generic_SID>
-20097
-
-> <DSSTox_FileID>
-98_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C15H23ClO4S
-
-> <STRUCTURE_MolecularWeight>
-334.8587
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-parent
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Aramite
-
-> <TestSubstance_CASRN>
-140-57-8
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <STRUCTURE_ChemicalName_IUPAC>
-2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite
-
-> <STRUCTURE_SMILES>
-CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
-
-> <STRUCTURE_Parent_SMILES>
-CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-YKFRAOGHWKADFJ-UHFFFAOYAL
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat; mouse
-
-> <TD50_Rat_mg>
-96.7
-
-> <TD50_Rat_mmol>
-0.288778520611828
-
-> <ActivityScore_CPDBAS_Rat>
-31
-
-> <TD50_Rat_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Rat_BothSexes>
-liver
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <TD50_Mouse_mg>
-158
-
-> <TD50_Mouse_mmol>
-0.471840809272687
-
-> <ActivityScore_CPDBAS_Mouse>
-32
-
-> <TargetSites_Mouse_Male>
-liver
-
-> <TargetSites_Mouse_Female>
-no positive results
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multispecies active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20098
-
-> <DSSTox_CID>
-98
-
-> <DSSTox_Generic_SID>
-20098
-
-> <DSSTox_FileID>
-99_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C8H14ClNO2
-
-> <STRUCTURE_MolecularWeight>
-191.6571
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-complex HCl
-
-> <STRUCTURE_Shown>
-tested chemical
-
-> <TestSubstance_ChemicalName>
-Arecoline.HCl
-
-> <TestSubstance_CASRN>
-61-94-9
-
-> <TestSubstance_Description>
-single chemical compound
-
-> <ChemicalNote>
-parent [63-75-2]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
-
-> <STRUCTURE_SMILES>
-O=C(OC)C1=CCCN(C)C1.[H]Cl
-
-> <STRUCTURE_Parent_SMILES>
-O=C(OC)C1=CCCN(C)C1
-
-> <STRUCTURE_InChI>
-InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
-
-> <STRUCTURE_InChIKey>
-LQSWCSYIDIBGRR-UHFFFAOYAO
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-mouse
-
-> <TD50_Mouse_mg>
-39.5
-
-> <TD50_Mouse_mmol>
-0.206097243462413
-
-> <ActivityScore_CPDBAS_Mouse>
-36
-
-> <TD50_Mouse_Note>
-TD50 is harmonic mean of more than one positive test
-
-> <TargetSites_Mouse_Male>
-lung; stomach; vascular system
-
-> <TargetSites_Mouse_Female>
-lung; vascular system
-
-> <ActivityOutcome_CPDBAS_Mouse>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisite active; multisex active
-
-> <ChemicalPage_URL>
-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
-> <DSSTox_RID>
-20099
-
-> <DSSTox_CID>
-99
-
-> <DSSTox_Generic_SID>
-20099
-
-> <DSSTox_FileID>
-100_CPDBAS_v5c
-
-> <STRUCTURE_Formula>
-C17H10NNaO7
-
-> <STRUCTURE_MolecularWeight>
-363.2536
-
-> <STRUCTURE_ChemicalType>
-defined organic
-
-> <STRUCTURE_TestedForm_DefinedOrganic>
-salt Na
-
-> <STRUCTURE_Shown>
-representative component in mixture
-
-> <TestSubstance_ChemicalName>
-Aristolochic acid, sodium salt (77% AA I, 21% AA II)
-
-> <TestSubstance_CASRN>
-10190-99-5
-
-> <TestSubstance_Description>
-mixture or formulation
-
-> <ChemicalNote>
-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]
-
-> <STRUCTURE_ChemicalName_IUPAC>
-sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate
-
-> <STRUCTURE_SMILES>
-[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]
-
-> <STRUCTURE_Parent_SMILES>
-[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O
-
-> <STRUCTURE_InChI>
-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
-
-> <STRUCTURE_InChIKey>
-BQVOPWJSBBMGBR-KEMNOBITCY
-
-> <StudyType>
-Carcinogenicity
-
-> <Endpoint>
-TD50; Tumor Target Sites
-
-> <Species>
-rat
-
-> <ActivityOutcome_CPDBAS_Mutagenicity>
-active
-
-> <TD50_Rat_mg>
-0.0141
-
-> <ActivityScore_CPDBAS_Rat>
-50
-
-> <TD50_Rat_Note>
-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
-
-> <TargetSites_Rat_Male>
-stomach
-
-> <TargetSites_Rat_Female>
-stomach
-
-> <ActivityOutcome_CPDBAS_Rat>
-active
-
-> <ActivityOutcome_CPDBAS_SingleCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall>
-active
-
-> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
-multisex active
-
-> <Note_CPDBAS>
-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
-
-> <ChemicalPage_URL>
-http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html
-
-$$$$
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