Computational Toxicology Research Program

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Chemical Name: Asphalt
IUPAC Name:
CAS RN: 8052-42-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: very complex mixture of high molecular weight organic compounds containing a relatively high proportion of hydrocarbons having carbon numbers predominantly greater than C25 with high carbon-to-hydrogen ratios

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Chemical Name: Fatty acids, tallow, sodium salts
IUPAC Name:
CAS RN: 8052-48-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: sodium salts of tallow [61789-97-7], an animal fat, contains primarily of the glycerides of C16-18 fatty acids

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-butyl-.omega.-hydroxy-
IUPAC Name: 2-butoxyethanol
CAS RN: 9004-77-7
Description: macromolecule
STRUCTURE Formula: C6H14O2
Molecular Weight: 118.1742
SMILES: CCCCOCCO
Note:

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-hydroxy-
IUPAC Name: 2-hydroxyethyl (9Z)-octadec-9-enoate
CAS RN: 9004-96-0
Description: macromolecule
STRUCTURE Formula: C20H38O3
Molecular Weight: 326.5139
SMILES: O=C(CCCCCCCC=C/CCCCCCCC)OCCO
Note:

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(9Z)-9-octadecenyl-.omega.-hydroxy-
IUPAC Name: 2-[(9Z)-octadec-9-en-1-yloxy]ethanol
CAS RN: 9004-98-2
Description: macromolecule
STRUCTURE Formula: C20H40O2
Molecular Weight: 312.5304
SMILES: OCCOCCCCCCCCC=C/CCCCCCCC
Note:

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(1-oxooctadecyl)-.omega.-hydroxy-
IUPAC Name: 2-hydroxyethyl stearate
CAS RN: 9004-99-3
Description: macromolecule
STRUCTURE Formula: C20H40O3
Molecular Weight: 328.5298
SMILES: O=C(OCCO)CCCCCCCCCCCCCCCCC
Note:

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[(9Z)-1-oxo-9-octadecenyl]-.omega.-[[(9Z)-1-oxo-9-octadecenyl]oxy]-
IUPAC Name: ethane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate
CAS RN: 9005-07-6
Description: macromolecule
STRUCTURE Formula: C38H70O4
Molecular Weight: 590.96
SMILES: O=C(CCCCCCCC=C/CCCCCCCC)OCCOC(CCCCCCCC=C/CCCCCCCC)=O
Note:

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Chemical Name: Turpentine
IUPAC Name:
CAS RN: 9005-90-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: oleoresin from Pinus species particularly Pinus palustris, Pinaceae

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(nonylphenyl)-.omega.-hydroxy-
IUPAC Name: 2-(2-nonylphenoxy)ethanol
CAS RN: 9016-45-9
Description: macromolecule
STRUCTURE Formula: C17H28O2
Molecular Weight: 264.403
SMILES: OCCOC1=C(CCCCCCCCC)C=CC=C1
Note:

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