Computational Toxicology Research Program

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Chemical Name: 2-Propanol, 1,1'-oxybis-
IUPAC Name: 1,1'-oxydipropan-2-ol
CAS RN: 110-98-5
Description: single chemical compound
STRUCTURE Formula: C6H14O3
Molecular Weight: 134.1736
SMILES: OC(C)COCC(O)C
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Chemical Name: Octanoic acid, methyl ester
IUPAC Name: methyl octanoate
CAS RN: 111-11-5
Description: single chemical compound
STRUCTURE Formula: C9H18O2
Molecular Weight: 158.238
SMILES: O=C(OC)CCCCCCC
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Chemical Name: Heptanoic acid
IUPAC Name: heptanoic acid
CAS RN: 111-14-8
Description: single chemical compound
STRUCTURE Formula: C7H14O2
Molecular Weight: 130.1849
SMILES: O=C(O)CCCCCC
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Chemical Name: Ethanol, 2-ethoxy-, acetate
IUPAC Name: 2-ethoxyethyl acetate
CAS RN: 111-15-9
Description: single chemical compound
STRUCTURE Formula: C6H12O3
Molecular Weight: 132.1577
SMILES: CC(=O)OCCOCC
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Chemical Name: Decanedioic acid
IUPAC Name: sebacic acid
CAS RN: 111-20-6
Description: single chemical compound
STRUCTURE Formula: C10H18O4
Molecular Weight: 202.2475
SMILES: O=C(O)CCCCCCCCC(O)=O
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Chemical Name: Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, diacetate
IUPAC Name: ethane-1,2-diylbis(oxyethane-2,1-diyl) diacetate
CAS RN: 111-21-7
Description: single chemical compound
STRUCTURE Formula: C10H18O6
Molecular Weight: 234.2463
SMILES: O=C(OCCOCCOCCOC(=O)C)C
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Chemical Name: 1-Hexanamine
IUPAC Name: hexan-1-amine
CAS RN: 111-26-2
Description: single chemical compound
STRUCTURE Formula: C6H15N
Molecular Weight: 101.19
SMILES: CCCCCCN
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Chemical Name: 1-Hexanol
IUPAC Name: hexan-1-ol
CAS RN: 111-27-3
Description: single chemical compound
STRUCTURE Formula: C6H14O
Molecular Weight: 102.1748
SMILES: CCCCCCO
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Chemical Name: Pentanedial
IUPAC Name: glutaraldehyde
CAS RN: 111-30-8
Description: single chemical compound
STRUCTURE Formula: C5H8O2
Molecular Weight: 100.1158
SMILES: O=CCCCC=O
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Chemical Name: Butane, 1-isocyanato-
IUPAC Name: 1-isocyanatobutane
CAS RN: 111-36-4
Description: single chemical compound
STRUCTURE Formula: C5H9NO
Molecular Weight: 99.1311
SMILES: O=C=NCCCC
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Chemical Name: 1,2-Ethanediamine, N-(2-aminoethyl)-
IUPAC Name: N-(2-aminoethyl)ethane-1,2-diamine
CAS RN: 111-40-0
Description: single chemical compound
STRUCTURE Formula: C4H13N3
Molecular Weight: 103.1661
SMILES: N(CCN)CCN
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Chemical Name: Ethanol, 2-[(2-aminoethyl)amino]-
IUPAC Name: 2-[(2-aminoethyl)amino]ethanol
CAS RN: 111-41-1
Description: single chemical compound
STRUCTURE Formula: C4H12N2O
Molecular Weight: 104.1509
SMILES: N(CCN)CCO
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Chemical Name: Ethanol, 2,2'-iminobis-
IUPAC Name: 2,2'-iminodiethanol
CAS RN: 111-42-2
Description: single chemical compound
STRUCTURE Formula: C4H11NO2
Molecular Weight: 105.1356
SMILES: OCCNCCO
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