Computational Toxicology Research Program

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Chemical Name: Butane, 2-methyl-
IUPAC Name: isopentane
CAS RN: 78-78-4
Description: single chemical compound
STRUCTURE Formula: C5H12
Molecular Weight: 72.1488
SMILES: C(C)(C)CC
Note:

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Chemical Name: 1,3-Butadiene, 2-methyl-
IUPAC Name: isoprene
CAS RN: 78-79-5
Description: single chemical compound
STRUCTURE Formula: C5H8
Molecular Weight: 68.117
SMILES: CC(=C)C=C
Note:

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Chemical Name: Propanenitrile, 2-methyl-
IUPAC Name: 2-methylpropanenitrile
CAS RN: 78-82-0
Description: single chemical compound
STRUCTURE Formula: C4H7N
Molecular Weight: 69.1051
SMILES: N#CC(C)C
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Chemical Name: 1-Propanol, 2-methyl-
IUPAC Name: 2-methylpropan-1-ol
CAS RN: 78-83-1
Description: single chemical compound
STRUCTURE Formula: C4H10O
Molecular Weight: 74.1216
SMILES: OCC(C)C
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Chemical Name: Propanal, 2-methyl-
IUPAC Name: 2-methylpropanal
CAS RN: 78-84-2
Description: single chemical compound
STRUCTURE Formula: C4H8O
Molecular Weight: 72.1057
SMILES: CC(C)C=O
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Chemical Name: Propane, 1,2-dichloro-
IUPAC Name: 1,2-dichloropropane
CAS RN: 78-87-5
Description: single chemical compound
STRUCTURE Formula: C3H6Cl2
Molecular Weight: 112.9857
SMILES: CC(Cl)CCl
Note:

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Chemical Name: 2-Butanol
IUPAC Name: butan-2-ol
CAS RN: 78-92-2
Description: single chemical compound
STRUCTURE Formula: C4H10O
Molecular Weight: 74.1216
SMILES: CC(O)CC
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Chemical Name: 2-Butanone
IUPAC Name: butan-2-one
CAS RN: 78-93-3
Description: single chemical compound
STRUCTURE Formula: C4H8O
Molecular Weight: 72.1057
SMILES: CCC(=O)C
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Chemical Name: 2-Propanone, 1-chloro-
IUPAC Name: 1-chloroacetone
CAS RN: 78-95-5
Description: single chemical compound
STRUCTURE Formula: C3H5ClO
Molecular Weight: 92.5242
SMILES: CC(CCl)=O
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Chemical Name: 2-Propanol, 1-amino-
IUPAC Name: 1-aminopropan-2-ol
CAS RN: 78-96-6
Description: single chemical compound
STRUCTURE Formula: C3H9NO
Molecular Weight: 75.1097
SMILES: OC(C)CN
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Chemical Name: Propanenitrile, 2-hydroxy-
IUPAC Name: 2-hydroxypropanenitrile
CAS RN: 78-97-7
Description: single chemical compound
STRUCTURE Formula: C3H5NO
Molecular Weight: 71.0779
SMILES: C[CH](O)C#N
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Chemical Name: Ethane, 1,1,2-trichloro-
IUPAC Name: 1,1,2-trichloroethane
CAS RN: 79-00-5
Description: single chemical compound
STRUCTURE Formula: C2H3Cl3
Molecular Weight: 133.4042
SMILES: ClC(CCl)Cl
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Chemical Name: Ethene, trichloro-
IUPAC Name: 1,1,2-trichloroethene
CAS RN: 79-01-6
Description: single chemical compound
STRUCTURE Formula: C2HCl3
Molecular Weight: 131.3889
SMILES: ClC(=CCl)Cl
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Chemical Name: Acetyl chloride, chloro-
IUPAC Name: chloroacetyl chloride
CAS RN: 79-04-9
Description: single chemical compound
STRUCTURE Formula: C2H2Cl2O
Molecular Weight: 112.9427
SMILES: ClC(CCl)=O
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Chemical Name: 2-Propenamide
IUPAC Name: acrylamide
CAS RN: 79-06-1
Description: single chemical compound
STRUCTURE Formula: C3H5NO
Molecular Weight: 71.0779
SMILES: NC(=O)C=C
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Chemical Name: Propanoic acid
IUPAC Name: propionic acid
CAS RN: 79-09-4
Description: single chemical compound
STRUCTURE Formula: C3H6O2
Molecular Weight: 74.0785
SMILES: O=C(O)CC
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Chemical Name: 2-Propenoic acid
IUPAC Name: acrylic acid
CAS RN: 79-10-7
Description: single chemical compound
STRUCTURE Formula: C3H4O2
Molecular Weight: 72.0627
SMILES: OC(=O)C=C
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Chemical Name: Acetic acid, chloro-
IUPAC Name: chloroacetic acid
CAS RN: 79-11-8
Description: single chemical compound
STRUCTURE Formula: C2H3ClO2
Molecular Weight: 94.497
SMILES: OC(=O)CCl
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Chemical Name: Acetic acid, hydroxy-
IUPAC Name: hydroxyacetic acid
CAS RN: 79-14-1
Description: single chemical compound
STRUCTURE Formula: C2H4O3
Molecular Weight: 76.0514
SMILES: C(=O)(O)CO
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Chemical Name: Acetic acid, methyl ester
IUPAC Name: methyl acetate
CAS RN: 79-20-9
Description: single chemical compound
STRUCTURE Formula: C3H6O2
Molecular Weight: 74.0785
SMILES: CC(=O)OC
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Chemical Name: Ethaneperoxoic acid
IUPAC Name: ethaneperoxoic acid
CAS RN: 79-21-0
Description: single chemical compound
STRUCTURE Formula: C2H4O3
Molecular Weight: 76.0514
SMILES: O=C(OO)C
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Chemical Name: Carbonochloridic acid, methyl ester
IUPAC Name: methyl chloridocarbonate
CAS RN: 79-22-1
Description: single chemical compound
STRUCTURE Formula: C2H3ClO2
Molecular Weight: 94.497
SMILES: ClC(=O)OC
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Chemical Name: Ethane, nitro-
IUPAC Name: nitroethane
CAS RN: 79-24-3
Description: single chemical compound
STRUCTURE Formula: C2H5NO2
Molecular Weight: 75.0666
SMILES: O=[N+](CC)[O-]
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Chemical Name: Propanoic acid, 2-methyl-
IUPAC Name: 2-methylpropanoic acid
CAS RN: 79-31-2
Description: single chemical compound
STRUCTURE Formula: C4H8O2
Molecular Weight: 88.1051
SMILES: CC(C)C(O)=O
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