Computational Toxicology Research Program

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Chemical Name: Phenol, 4-methyl-2,6-dinitro-
IUPAC Name: 4-methyl-2,6-dinitrophenol
CAS RN: 609-93-8
Description: single chemical compound
STRUCTURE Formula: C7H6N2O5
Molecular Weight: 198.1329
SMILES: OC1=C([N+]([O-])=O)C=C(C)C=C1[N+]([O-])=O
Note:

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Chemical Name: Benzene, 4-methyl-1,2-dinitro-
IUPAC Name: 4-methyl-1,2-dinitrobenzene
CAS RN: 610-39-9
Description: single chemical compound
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: [O-][N+](C1=CC=C(C)C=C1[N+]([O-])=O)=O
Note:

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Chemical Name: Benzene, 1-chloro-2-(chloromethyl)-
IUPAC Name: 1-chloro-2-(chloromethyl)benzene
CAS RN: 611-19-8
Description: single chemical compound
STRUCTURE Formula: C7H6Cl2
Molecular Weight: 161.0285
SMILES: ClC1=CC=CC=C1CCl
Note:

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Chemical Name: [1,1'-Biphenyl]-4,4'-diamine, 3,3'-dichloro-, dihydrochloride
IUPAC Name: 3,3'-dichlorobiphenyl-4,4'-diamine dihydrochloride
CAS RN: 612-83-9
Description: single chemical compound
STRUCTURE Formula: C12H12Cl4N2
Molecular Weight: 326.0491
SMILES: ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl
Note: parent [91-94-1]

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Chemical Name: Benzenecarboperoxoic acid, 1,1-dimethylethyl ester
IUPAC Name: tert-butyl benzenecarboperoxoate
CAS RN: 614-45-9
Description: single chemical compound
STRUCTURE Formula: C11H14O3
Molecular Weight: 194.2271
SMILES: C(=O)(OOC(C)(C)C)c1ccccc1
Note:

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Chemical Name: Butane, 1,2-dichloro-
IUPAC Name: 1,2-dichlorobutane
CAS RN: 616-21-7
Description: single chemical compound
STRUCTURE Formula: C4H8Cl2
Molecular Weight: 127.0123
SMILES: ClCC(Cl)CC
Note:

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Chemical Name: 1-Propanol, 2,3-dichloro-
IUPAC Name: 2,3-dichloropropan-1-ol
CAS RN: 616-23-9
Description: single chemical compound
STRUCTURE Formula: C3H6Cl2O
Molecular Weight: 128.9851
SMILES: ClCC(Cl)CO
Note:

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Chemical Name: 2-Pyrrolidinone
IUPAC Name: pyrrolidin-2-one
CAS RN: 616-45-5
Description: single chemical compound
STRUCTURE Formula: C4H7NO
Molecular Weight: 85.1045
SMILES: O=C1NCCC1
Note:

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Chemical Name: Benzenemethanol, .alpha.,.alpha.-dimethyl-
IUPAC Name: 2-phenylpropan-2-ol
CAS RN: 617-94-7
Description: single chemical compound
STRUCTURE Formula: C9H12O
Molecular Weight: 136.191
SMILES: OC(C)(C)C1=CC=CC=C1
Note:

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Chemical Name: Benzene, 2-methyl-1,4-dinitro-
IUPAC Name: 2-methyl-1,4-dinitrobenzene
CAS RN: 619-15-8
Description: single chemical compound
STRUCTURE Formula: C7H6N2O4
Molecular Weight: 182.1335
SMILES: [O-][N+](C1=CC=C([N+]([O-])=O)C=C1C)=O
Note:

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Chemical Name: Benzoic acid, 4-formyl-
IUPAC Name: 4-formylbenzoic acid
CAS RN: 619-66-9
Description: single chemical compound
STRUCTURE Formula: C8H6O3
Molecular Weight: 150.1314
SMILES: O=C(O)C1=CC=C(C=O)C=C1
Note:

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Chemical Name: Phenol, 3-ethyl-
IUPAC Name: 3-ethylphenol
CAS RN: 620-17-7
Description: single chemical compound
STRUCTURE Formula: C8H10O
Molecular Weight: 122.1644
SMILES: C1=C(O)C=CC=C1CC
Note:

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Chemical Name: Benzonitrile, 3-methyl-
IUPAC Name: 3-methylbenzonitrile
CAS RN: 620-22-4
Description: single chemical compound
STRUCTURE Formula: C8H7N
Molecular Weight: 117.1479
SMILES: C(#N)c1cccc(C)c1
Note:

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Chemical Name: Benzene, 1-ethenyl-4-methyl-
IUPAC Name: 1-ethenyl-4-methylbenzene
CAS RN: 622-97-9
Description: single chemical compound
STRUCTURE Formula: C9H10
Molecular Weight: 118.1757
SMILES: C=CC1=CC=C(C=C1)C
Note:

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Chemical Name: 2-Butenedioic acid (2E)-, diethyl ester
IUPAC Name: diethyl (2E)-but-2-enedioate
CAS RN: 623-91-6
Description: single chemical compound
STRUCTURE Formula: C8H12O4
Molecular Weight: 172.1785
SMILES: O=C(OCC)/C=C/C(OCC)=O
Note: stereochem

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Chemical Name: 1-Butanol, 2-methyl-, acetate
IUPAC Name: 2-methylbutyl acetate
CAS RN: 624-41-9
Description: single chemical compound
STRUCTURE Formula: C7H14O2
Molecular Weight: 130.1849
SMILES: O=C(C)OCC(C)CC
Note:

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