Computational Toxicology Research Program

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Chemical Name: 1-Octanamine
IUPAC Name: octan-1-amine
CAS RN: 111-86-4
Description: single chemical compound
STRUCTURE Formula: C8H19N
Molecular Weight: 129.2432
SMILES: CCCCCCCCN
Note:

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Chemical Name: 1-Octanol
IUPAC Name: octan-1-ol
CAS RN: 111-87-5
Description: single chemical compound
STRUCTURE Formula: C8H18O
Molecular Weight: 130.2279
SMILES: CCCCCCCCO
Note:

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Chemical Name: 1-Octanethiol
IUPAC Name: octane-1-thiol
CAS RN: 111-88-6
Description: single chemical compound
STRUCTURE Formula: C8H18S
Molecular Weight: 146.2935
SMILES: SCCCCCCCC
Note:

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Chemical Name: Ethanol, 2-(2-ethoxyethoxy)-
IUPAC Name: 2-(2-ethoxyethoxy)ethanol
CAS RN: 111-90-0
Description: single chemical compound
STRUCTURE Formula: C6H14O3
Molecular Weight: 134.1736
SMILES: CCOCCOCCO
Note:

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Chemical Name: Ethane, 1,1'-[methylenebis(oxy)]bis[2-chloro-
IUPAC Name: 1,1'-[methylenebis(oxy)]bis(2-chloroethane)
CAS RN: 111-91-1
Description: single chemical compound
STRUCTURE Formula: C5H10Cl2O2
Molecular Weight: 173.0377
SMILES: ClCCOCOCCCl
Note:

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Chemical Name: 1-Butanamine, N-butyl-
IUPAC Name: N-butylbutan-1-amine
CAS RN: 111-92-2
Description: single chemical compound
STRUCTURE Formula: C8H19N
Molecular Weight: 129.2432
SMILES: N(CCCC)CCCC
Note:

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Chemical Name: Ethane, 1,1'-oxybis[2-methoxy-
IUPAC Name: 1,1'-oxybis(2-methoxyethane)
CAS RN: 111-96-6
Description: single chemical compound
STRUCTURE Formula: C6H14O3
Molecular Weight: 134.1736
SMILES: O(CCOC)CCOC
Note:

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Chemical Name: Propanenitrile, 3,3'-thiobis-
IUPAC Name: 3,3'-thiodipropanenitrile
CAS RN: 111-97-7
Description: single chemical compound
STRUCTURE Formula: C6H8N2S
Molecular Weight: 140.2061
SMILES: N#CCCSCCC#N
Note:

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Chemical Name: 1-Dodecanaminium, N,N,N-trimethyl-, chloride
IUPAC Name: N,N,N-trimethyldodecan-1-aminium chloride
CAS RN: 112-00-5
Description: single chemical compound
STRUCTURE Formula: C15H34ClN
Molecular Weight: 263.8902
SMILES: C[N+](C)(C)CCCCCCCCCCCC.[Cl-]
Note: ammonium, parent [10182-91-9]

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Chemical Name: 1-Hexadecanaminium, N,N,N-trimethyl-, chloride
IUPAC Name: N,N,N-trimethylhexadecan-1-aminium chloride
CAS RN: 112-02-7
Description: single chemical compound
STRUCTURE Formula: C19H42ClN
Molecular Weight: 319.9965
SMILES: C[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-]
Note: ammonium, parent [6899-10-1]

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Chemical Name: 1-Octadecanaminium, N,N,N-trimethyl-, chloride
IUPAC Name: N,N,N-trimethyloctadecan-1-aminium chloride
CAS RN: 112-03-8
Description: single chemical compound
STRUCTURE Formula: C21H46ClN
Molecular Weight: 348.0496
SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
Note: ammonium, parent [15461-40-2]

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Chemical Name: Nonanoic acid
IUPAC Name: nonanoic acid
CAS RN: 112-05-0
Description: single chemical compound
STRUCTURE Formula: C9H18O2
Molecular Weight: 158.238
SMILES: CCCCCCCCC(=O)O
Note:

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Chemical Name: Ethanol, 2-butoxy-, acetate
IUPAC Name: 2-butoxyethyl acetate
CAS RN: 112-07-2
Description: single chemical compound
STRUCTURE Formula: C8H16O3
Molecular Weight: 160.2108
SMILES: O=C(C)OCCOCCCC
Note:

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