Computational Toxicology Research Program

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Chemical Name: Benzenamine, 3-(trifluoromethyl)-
IUPAC Name: 3-(trifluoromethyl)aniline
CAS RN: 98-16-8
Description: single chemical compound
STRUCTURE Formula: C7H6F3N
Molecular Weight: 161.1244
SMILES: FC(F)(F)c(cccc1N)c1
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Chemical Name: Cyclohexanol, 4-(1,1-dimethylethyl)-
IUPAC Name: 4-tert-butylcyclohexanol
CAS RN: 98-52-2
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2652
SMILES: OC1CCC(C(C)(C)C)CC1
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Chemical Name: Phenol, 4-(1,1-dimethylethyl)-
IUPAC Name: 4-(1,1-dimethylethyl)phenol
CAS RN: 98-54-4
Description: single chemical compound
STRUCTURE Formula: C10H14O
Molecular Weight: 150.2176
SMILES: C(C1=CC=C(O)C=C1)(C)(C)C
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Chemical Name: 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CAS RN: 98-55-5
Description: single chemical compound
STRUCTURE Formula: C10H18O
Molecular Weight: 154.2493
SMILES: OC(C)(C)C1CC=C(C)CC1
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Chemical Name: Benzene, 1-chloro-4-(trifluoromethyl)-
IUPAC Name: 1-chloro-4-(trifluoromethyl)benzene
CAS RN: 98-56-6
Description: single chemical compound
STRUCTURE Formula: C7H4ClF3
Molecular Weight: 180.5549
SMILES: C(F)(F)(F)c1ccc(Cl)cc1
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Chemical Name: Benzene, (1-methylethyl)-
IUPAC Name: (1-methylethyl)benzene
CAS RN: 98-82-8
Description: single chemical compound
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: C1=CC=CC=C1C(C)C
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Chemical Name: Benzene, (1-methylethenyl)-
IUPAC Name: isopropenylbenzene
CAS RN: 98-83-9
Description: single chemical compound
STRUCTURE Formula: C9H10
Molecular Weight: 118.1757
SMILES: C(C)(=C)c1ccccc1
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Chemical Name: Ethanone, 1-phenyl-
IUPAC Name: 1-phenylethanone
CAS RN: 98-86-2
Description: single chemical compound
STRUCTURE Formula: C8H8O
Molecular Weight: 120.1485
SMILES: C1=CC=CC=C1C(=O)C
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Chemical Name: Benzene, (dichloromethyl)-
IUPAC Name: (dichloromethyl)benzene
CAS RN: 98-87-3
Description: single chemical compound
STRUCTURE Formula: C7H6Cl2
Molecular Weight: 161.0285
SMILES: c(cccc1)(c1)C(Cl)Cl
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Chemical Name: Benzoyl chloride
IUPAC Name: benzoyl chloride
CAS RN: 98-88-4
Description: single chemical compound
STRUCTURE Formula: C7H5ClO
Molecular Weight: 140.567
SMILES: ClC(C1=CC=CC=C1)=O
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