Computational Toxicology Research Program

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Chemical Name: Lithium, butyl-
IUPAC Name: butyllithium
CAS RN: 109-72-8
Description: single chemical compound
STRUCTURE Formula: C4H9Li
Molecular Weight: 64.0553
SMILES: [Li]CCCC
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Chemical Name: 1-Butanamine
IUPAC Name: butan-1-amine
CAS RN: 109-73-9
Description: single chemical compound
STRUCTURE Formula: C4H11N
Molecular Weight: 73.1368
SMILES: CCCCN
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Chemical Name: Butanenitrile
IUPAC Name: butyronitrile
CAS RN: 109-74-0
Description: single chemical compound
STRUCTURE Formula: C4H7N
Molecular Weight: 69.1051
SMILES: N#CCCC
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Chemical Name: 1-Butanethiol
IUPAC Name: butane-1-thiol
CAS RN: 109-79-5
Description: single chemical compound
STRUCTURE Formula: C4H10S
Molecular Weight: 90.1872
SMILES: SCCCC
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Chemical Name: Ethanol, 2-(methylamino)-
IUPAC Name: 2-(methylamino)ethanol
CAS RN: 109-83-1
Description: single chemical compound
STRUCTURE Formula: C3H9NO
Molecular Weight: 75.1097
SMILES: C(CO)NC
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Chemical Name: Ethanol, 2-methoxy-
IUPAC Name: 2-methoxyethanol
CAS RN: 109-86-4
Description: single chemical compound
STRUCTURE Formula: C3H8O2
Molecular Weight: 76.0944
SMILES: OCCOC
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Chemical Name: Methane, dimethoxy-
IUPAC Name: dimethoxymethane
CAS RN: 109-87-5
Description: single chemical compound
STRUCTURE Formula: C3H8O2
Molecular Weight: 76.0944
SMILES: O(COC)C
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Chemical Name: Ethanamine, N-ethyl-
IUPAC Name: N-ethylethanamine
CAS RN: 109-89-7
Description: single chemical compound
STRUCTURE Formula: C4H11N
Molecular Weight: 73.1368
SMILES: CCNCC
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Chemical Name: Furan, tetrahydro-
IUPAC Name: tetrahydrofuran
CAS RN: 109-99-9
Description: single chemical compound
STRUCTURE Formula: C4H8O
Molecular Weight: 72.1057
SMILES: C1CCCO1
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Chemical Name: 2,5-Hexanediol, 2,5-dimethyl-
IUPAC Name: 2,5-dimethylhexane-2,5-diol
CAS RN: 110-03-2
Description: single chemical compound
STRUCTURE Formula: C8H18O2
Molecular Weight: 146.2273
SMILES: OC(CCC(O)(C)C)(C)C
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Chemical Name: Peroxide, bis(1,1-dimethylethyl)
IUPAC Name: 2,2'-dioxybis(2-methylpropane)
CAS RN: 110-05-4
Description: single chemical compound
STRUCTURE Formula: C8H18O2
Molecular Weight: 146.2273
SMILES: O(OC(C)(C)C)C(C)(C)C
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Chemical Name: 2-Hexanone, 5-methyl-
IUPAC Name: 5-methylhexan-2-one
CAS RN: 110-12-3
Description: single chemical compound
STRUCTURE Formula: C7H14O
Molecular Weight: 114.1855
SMILES: CC(=O)CCC(C)C
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