Computational Toxicology Research Program

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Chemical Name: 1-Propanamine, N-propyl-
IUPAC Name: N-propylpropan-1-amine
CAS RN: 142-84-7
Description: single chemical compound
STRUCTURE Formula: C6H15N
Molecular Weight: 101.19
SMILES: N(CCC)CCC
Note:

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Chemical Name: 2-Propenoic acid, 2-methyl-, dodecyl ester
IUPAC Name: dodecyl 2-methylacrylate
CAS RN: 142-90-5
Description: single chemical compound
STRUCTURE Formula: C16H30O2
Molecular Weight: 254.4082
SMILES: O=C(OCCCCCCCCCCCC)C(C)=C
Note:

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Chemical Name: Hexadecanoic acid, 1-methylethyl ester
IUPAC Name: isopropyl palmitate
CAS RN: 142-91-6
Description: single chemical compound
STRUCTURE Formula: C19H38O2
Molecular Weight: 298.5038
SMILES: O=C(OC(C)C)CCCCCCCCCCCCCCC
Note:

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Chemical Name: Butane, 1,1'-oxybis-
IUPAC Name: 1,1'-oxydibutane
CAS RN: 142-96-1
Description: single chemical compound
STRUCTURE Formula: C8H18O
Molecular Weight: 130.2279
SMILES: CCCCOCCCC
Note:

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Chemical Name: Dodecanoic acid
IUPAC Name: lauric acid
CAS RN: 143-07-7
Description: single chemical compound
STRUCTURE Formula: C12H24O2
Molecular Weight: 200.3178
SMILES: CCCCCCCCCCCC(O)=O
Note:

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Chemical Name: 9-Octadecenoic acid (9Z)-, potassium salt
IUPAC Name: potassium 9-(Z)-octadecenoate
CAS RN: 143-18-0
Description: single chemical compound
STRUCTURE Formula: C18H33KO2
Molecular Weight: 320.5517
SMILES: CCCCCCCCC=C/CCCCCCCC([O-])=O.[K+]
Note: parent [112-80-1], stereochem

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Chemical Name: Ethanol, 2-[2-(2-butoxyethoxy)ethoxy]-
IUPAC Name: 2-[2-(2-butoxyethoxy)ethoxy]ethanol
CAS RN: 143-22-6
Description: single chemical compound
STRUCTURE Formula: C10H22O4
Molecular Weight: 206.2793
SMILES: OCCOCCOCCOCCCC
Note:

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Chemical Name: 1,6-Hexanediamine, N-(6-aminohexyl)-
IUPAC Name: N-(6-aminohexyl)hexane-1,6-diamine
CAS RN: 143-23-7
Description: single chemical compound
STRUCTURE Formula: C12H29N3
Molecular Weight: 215.3788
SMILES: NCCCCCCNCCCCCCN
Note:

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Chemical Name: 1-Hexadecanamine
IUPAC Name: 1-Hexadecanamine
CAS RN: 143-27-1
Description: single chemical compound
STRUCTURE Formula: C16H35N
Molecular Weight: 241.4558
SMILES: NCCCCCCCCCCCCCCCC
Note:

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Chemical Name: 9-Octadecen-1-ol, (9Z)-
IUPAC Name: (9Z)-octadec-9-en-1-ol
CAS RN: 143-28-2
Description: single chemical compound
STRUCTURE Formula: C18H36O
Molecular Weight: 268.4778
SMILES: OCCCCCCCCC=C/CCCCCCCC
Note: stereochem

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Chemical Name: 5,8,11,13,16,19-Hexaoxatricosane
IUPAC Name: 5,8,11,13,16,19-hexaoxatricosane
CAS RN: 143-29-3
Description: single chemical compound
STRUCTURE Formula: C17H36O6
Molecular Weight: 336.4641
SMILES: CCCCOCCOCCOCOCCOCCOCCCC
Note:

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Chemical Name: 1,3-Pentanediol, 2,2,4-trimethyl-
IUPAC Name: 2,2,4-trimethylpentane-1,3-diol
CAS RN: 144-19-4
Description: single chemical compound
STRUCTURE Formula: C8H18O2
Molecular Weight: 146.2273
SMILES: OCC(C)(C)C(O)C(C)C
Note:

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Chemical Name: 2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane, 3,9-diphenoxy-
IUPAC Name: 3,9-diphenoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
CAS RN: 144-35-4
Description: single chemical compound
STRUCTURE Formula: C17H18O6P2
Molecular Weight: 380.2687
SMILES: P1(OC3=CC=CC=C3)OCC2(COP(OC4=CC=CC=C4)OC2)CO1
Note:

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