Computational Toxicology Research Program

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Chemical Name: Octadecanoic acid, 12-hydroxy-, methyl ester
IUPAC Name: methyl 12-hydroxyoctadecanoate
CAS RN: 141-23-1
Description: single chemical compound
STRUCTURE Formula: C19H38O3
Molecular Weight: 314.5032
SMILES: O=C(OC)CCCCCCCCCCC(O)CCCCCC
Note:

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Chemical Name: 2-Propenoic acid, butyl ester
IUPAC Name: butyl acrylate
CAS RN: 141-32-2
Description: single chemical compound
STRUCTURE Formula: C7H12O2
Molecular Weight: 128.169
SMILES: O=C(OCCCC)C=C
Note:

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Chemical Name: Ethanol, 2-amino-
IUPAC Name: 2-aminoethanol
CAS RN: 141-43-5
Description: single chemical compound
STRUCTURE Formula: C2H7NO
Molecular Weight: 61.0831
SMILES: OCCN
Note:

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Chemical Name: Ethanol, sodium salt
IUPAC Name: sodium ethanolate
CAS RN: 141-52-6
Description: single chemical compound
STRUCTURE Formula: C2H5NaO
Molecular Weight: 68.0503
SMILES: [O-]CC.[Na+]
Note: parent [64-17-5]

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Chemical Name: Formic acid, sodium salt
IUPAC Name: sodium formate
CAS RN: 141-53-7
Description: single chemical compound
STRUCTURE Formula: CHNaO2
Molecular Weight: 68.0072
SMILES: O=C[O-].[Na+]
Note: parent [64-18-6]

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Chemical Name: Acetic acid ethyl ester
IUPAC Name: ethyl acetate
CAS RN: 141-78-6
Description: single chemical compound
STRUCTURE Formula: C4H8O2
Molecular Weight: 88.1051
SMILES: CC(=O)OCC
Note:

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Chemical Name: Butanoic acid, 3-oxo-, ethyl ester
IUPAC Name: ethyl 3-oxobutanoate
CAS RN: 141-97-9
Description: single chemical compound
STRUCTURE Formula: C6H10O3
Molecular Weight: 130.1418
SMILES: O=C(OCC)CC(C)=O
Note: tautomers

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Chemical Name: Carbamothioic acid, ethyl-, O-(1-methylethyl) ester
IUPAC Name: O-isopropyl ethylthiocarbamate
CAS RN: 141-98-0
Description: single chemical compound
STRUCTURE Formula: C6H13NOS
Molecular Weight: 147.2385
SMILES: S=C(NCC)OC(C)C
Note:

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Chemical Name: 2-Butenedioic acid (2Z)-, bis(2-ethylhexyl) ester
IUPAC Name: bis(2-ethylhexyl) (2Z)-but-2-enedioate
CAS RN: 142-16-5
Description: single chemical compound
STRUCTURE Formula: C20H36O4
Molecular Weight: 340.4974
SMILES: O=C(OCC(CC)CCCC)C=C/C(OCC(CC)CCCC)=O
Note: stereochem

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Chemical Name: 2,5,8,10-Tetraoxatridec-12-enoic acid, 9-oxo-, 2-propenyl ester
IUPAC Name: diallyl oxydiethane-2,1-diyl biscarbonate
CAS RN: 142-22-3
Description: single chemical compound
STRUCTURE Formula: C12H18O7
Molecular Weight: 274.2671
SMILES: O=C(OCC=C)OCCOCCOC(OCC=C)=O
Note:

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Chemical Name: 3-Hexyne-2,5-diol, 2,5-dimethyl-
IUPAC Name: 2,5-dimethylhex-3-yne-2,5-diol
CAS RN: 142-30-3
Description: single chemical compound
STRUCTURE Formula: C8H14O2
Molecular Weight: 142.1956
SMILES: OC(C#CC(O)(C)C)(C)C
Note:

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Chemical Name: Acetic acid, magnesium salt
IUPAC Name: magnesium diacetate
CAS RN: 142-72-3
Description: single chemical compound
STRUCTURE Formula: C4H6MgO4
Molecular Weight: 142.393
SMILES: O=C(C)[O-].O=C(C)[O-].[Mg+2]
Note: parent [64-19-7]

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Chemical Name: Glycine, N-(carboxymethyl)-
IUPAC Name: 2,2'-iminodiacetic acid
CAS RN: 142-73-4
Description: single chemical compound
STRUCTURE Formula: C4H7NO4
Molecular Weight: 133.1027
SMILES: O=C(CNCC(O)=O)O
Note:

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Chemical Name: 9-Octadecenoic acid (9Z)-, butyl ester
IUPAC Name: butyl (9Z)-octadec-9-enoate
CAS RN: 142-77-8
Description: single chemical compound
STRUCTURE Formula: C22H42O2
Molecular Weight: 338.5677
SMILES: O=C(OCCCC)CCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: Dodecanamide, N-(2-hydroxyethyl)-
IUPAC Name: N-(2-hydroxyethyl)dodecanamide
CAS RN: 142-78-9
Description: single chemical compound
STRUCTURE Formula: C14H29NO2
Molecular Weight: 243.3856
SMILES: C(CC(NCCO)=O)CCCCCCCCC
Note:

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Chemical Name: Heptane
IUPAC Name: heptane
CAS RN: 142-82-5
Description: single chemical compound
STRUCTURE Formula: C7H16
Molecular Weight: 100.2019
SMILES: CCCCCCC
Note:

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