Computational Toxicology Research Program

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Chemical Name: 3-Pyridinecarboxamide
IUPAC Name: nicotinamide
CAS RN: 98-92-0
Description: single chemical compound
STRUCTURE Formula: C6H6N2O
Molecular Weight: 122.1246
SMILES: NC(=O)C1=CC=CN=C1
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Chemical Name: Cyclohexanamine, N,N-dimethyl-
IUPAC Name: N,N-dimethylcyclohexanamine
CAS RN: 98-94-2
Description: single chemical compound
STRUCTURE Formula: C8H17N
Molecular Weight: 127.2273
SMILES: CN(C)C1CCCCC1
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Chemical Name: Benzene, nitro-
IUPAC Name: nitrobenzene
CAS RN: 98-95-3
Description: single chemical compound
STRUCTURE Formula: C6H5NO2
Molecular Weight: 123.1094
SMILES: O=[N+](C1=CC=CC=C1)[O-]
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Chemical Name: Benzoic acid, 3-methyl-
IUPAC Name: 3-methylbenzoic acid
CAS RN: 99-04-7
Description: single chemical compound
STRUCTURE Formula: C8H8O2
Molecular Weight: 136.1479
SMILES: O=C(C1=CC(C)=CC=C1)O
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Chemical Name: Benzene, 1-methyl-3-nitro-
IUPAC Name: 1-methyl-3-nitrobenzene
CAS RN: 99-08-1
Description: single chemical compound
STRUCTURE Formula: C7H7NO2
Molecular Weight: 137.136
SMILES: CC1=CC([N+](=O)[O-])=CC=C1
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Chemical Name: Benzenamine, 2,6-dichloro-4-nitro-
IUPAC Name: 2,6-dichloro-4-nitroaniline
CAS RN: 99-30-9
Description: single chemical compound
STRUCTURE Formula: C6H4Cl2N2O2
Molecular Weight: 207.0142
SMILES: O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-]
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Chemical Name: Benzene, 1,2-dimethyl-4-nitro-
IUPAC Name: 1,2-dimethyl-4-nitrobenzene
CAS RN: 99-51-4
Description: single chemical compound
STRUCTURE Formula: C8H9NO2
Molecular Weight: 151.1626
SMILES: CC1=CC=C(C=C1C)[N+]([O-])=O
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Chemical Name: Benzene, 1,2-dichloro-4-nitro-
IUPAC Name: 1,2-dichloro-4-nitrobenzene
CAS RN: 99-54-7
Description: single chemical compound
STRUCTURE Formula: C6H3Cl2NO2
Molecular Weight: 191.9995
SMILES: [N+](=O)([O-])c1ccc(Cl)c(Cl)c1
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Chemical Name: Benzene, 1,3-bis(1-methylethyl)-
IUPAC Name: 1,3-diisopropylbenzene
CAS RN: 99-62-7
Description: single chemical compound
STRUCTURE Formula: C12H18
Molecular Weight: 162.2713
SMILES: CC(C)C1=CC=CC(C(C)C)=C1
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Chemical Name: 1,3-Benzenedicarbonyl dichloride
IUPAC Name: isophthaloyl dichloride
CAS RN: 99-63-8
Description: single chemical compound
STRUCTURE Formula: C8H4Cl2O2
Molecular Weight: 203.0222
SMILES: ClC(C1=CC(C(Cl)=O)=CC=C1)=O
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Chemical Name: Phenol, 4-(1-methylpropyl)-
IUPAC Name: 4-sec-butylphenol
CAS RN: 99-71-8
Description: single chemical compound
STRUCTURE Formula: C10H14O
Molecular Weight: 150.2176
SMILES: C1(=CC=C(C=C1)O)C(CC)C
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