Computational Toxicology Research Program

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Chemical Name: Ethanedial
IUPAC Name: oxalaldehyde
CAS RN: 107-22-2
Description: single chemical compound
STRUCTURE Formula: C2H2O2
Molecular Weight: 58.0361
SMILES: O=CC=O
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Chemical Name: Ethene, methoxy-
IUPAC Name: methoxyethene
CAS RN: 107-25-5
Description: single chemical compound
STRUCTURE Formula: C3H6O
Molecular Weight: 58.0791
SMILES: COC=C
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Chemical Name: Acetaldehyde, oxime
IUPAC Name: (1E)-acetaldehyde oxime
CAS RN: 107-29-9
Description: single chemical compound
STRUCTURE Formula: C2H5NO
Molecular Weight: 59.0672
SMILES: CC=NO
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Chemical Name: Methane, chloromethoxy-
IUPAC Name: chloro(methoxy)methane
CAS RN: 107-30-2
Description: single chemical compound
STRUCTURE Formula: C2H5ClO
Molecular Weight: 80.5135
SMILES: ClCOC
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Chemical Name: Formic acid, methyl ester
IUPAC Name: methyl formate
CAS RN: 107-31-3
Description: single chemical compound
STRUCTURE Formula: C2H4O2
Molecular Weight: 60.052
SMILES: O=COC
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Chemical Name: 1-Pentene, 2,4,4-trimethyl-
IUPAC Name: 2,4,4-trimethylpent-1-ene
CAS RN: 107-39-1
Description: single chemical compound
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CC(C)(C)CC(C)=C
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Chemical Name: 2-Pentene, 2,4,4-trimethyl-
IUPAC Name: 2,4,4-trimethylpent-2-ene
CAS RN: 107-40-4
Description: single chemical compound
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: CC(C)(C)/C=C(C)/C
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Chemical Name: 2,4-Pentanediol, 2-methyl-
IUPAC Name: 2-methylpentane-2,4-diol
CAS RN: 107-41-5
Description: single chemical compound
STRUCTURE Formula: C6H14O2
Molecular Weight: 118.1742
SMILES: C[C@](CC(O)C)(C)O
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Chemical Name: 2-Pentanamine, 2,4,4-trimethyl-
IUPAC Name: 2,4,4-trimethylpentan-2-amine
CAS RN: 107-45-9
Description: single chemical compound
STRUCTURE Formula: C8H19N
Molecular Weight: 129.2432
SMILES: CC(C)(C)CC(C)(C)N
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Chemical Name: Disiloxane, hexamethyl-
IUPAC Name: hexamethyldisiloxane
CAS RN: 107-46-0
Description: single chemical compound
STRUCTURE Formula: C6H18OSi2
Molecular Weight: 162.3775
SMILES: C[Si](C)(C)O[Si](C)(C)C
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Chemical Name: Phosphorodithioic acid, O,O-bis(1-methylethyl) ester
IUPAC Name: O,O-diisopropyl hydrogen dithiophosphate
CAS RN: 107-56-2
Description: single chemical compound
STRUCTURE Formula: C6H15O2PS2
Molecular Weight: 214.2859
SMILES: S=P(OC(C)C)(S)OC(C)C
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