Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: Petrolatum
IUPAC Name:
CAS RN: 8009-03-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: a colloidal mixture of semisolid hydrocarbons


Chemical Name: Soybean oil, epoxidized
IUPAC Name:
CAS RN: 8013-07-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by epoxidation of soybean oil


Chemical Name: Fusel oil
IUPAC Name:
CAS RN: 8013-75-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: combination of amyl alcohols, primarily isoamyl alcohol and 2-methyl-1-butanol


Chemical Name: Linseed oil, epoxidized
IUPAC Name:
CAS RN: 8016-11-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by epoxidation of linseed oil


Chemical Name: Lard, oil
IUPAC Name:
CAS RN: 8016-28-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: consists predominantly of olein and a small amount of solid fatty acid glycerides


Chemical Name: Soybean oil, hydrogenated
IUPAC Name:
CAS RN: 8016-70-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by hydrogenation of soybean oil


Chemical Name: Tall-oil pitch
IUPAC Name:
CAS RN: 8016-81-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: residue from the distillation of tall oil, contains primarily high-boiling esters of fatty acids and rosin


Chemical Name: Charcoal, bone
IUPAC Name:
CAS RN: 8021-99-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: fine black powder obtained by burning animal bones in a closed container, consists primarily of calcium phosphate and carbon


Chemical Name: Palm kernel oil
IUPAC Name:
CAS RN: 8023-79-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: extract of Elaeis guineenis, Palmae,consists primarily of the glycerides of the fatty acids linoleic acid and oleic acid


Chemical Name: Syrups, hydrolyzed starch
IUPAC Name:
CAS RN: 8029-43-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex combination obtained by the hydrolysis of cornstarch consists primarily of D-glucose, maltose and maltodextrins


Chemical Name: Tallow, hydrogenated
IUPAC Name:
CAS RN: 8030-12-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by the hydrogenation of tallow [61789-97-7], an animal fat, contains primarily the glycerides of C16-18 fatty acids


Chemical Name: Naphtha
IUPAC Name:
CAS RN: 8030-30-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: petroleum products produced by the distillation of natural gas, consists of hydrocarbons having carbon numbers predominantly in the range of C5 through C6


Chemical Name: Quaternary ammonium compounds, trimethyltallow alkyl, chlorides
IUPAC Name:
CAS RN: 8030-78-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: ammonium, mixture of alkyl carboxyl ammonium chloride salts


Chemical Name: Ligroine
IUPAC Name:
CAS RN: 8032-32-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex mixture of hydrocarbons obtained by the fractional distillation of petroleum


Chemical Name: White mineral oil, petroleum
IUPAC Name:
CAS RN: 8042-47-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: highly refined petroleum mineral oil consisting of a complex combination of hydrocarbons having carbon numbers predominantly in the range of C15 through C50


Chemical Name: Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
IUPAC Name: 3-hydroxy-2,2-bis(hydroxymethyl)propyl stearate
CAS RN: 8045-34-9
Description: single chemical compound
STRUCTURE Formula: C23H46O5
Molecular Weight: 402.6083
SMILES: OCC(CO)(CO)COC(CCCCCCCCCCCCCCCCC)=O
Note:


Chemical Name: Rosin
IUPAC Name:
CAS RN: 8050-09-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: Solidified resin from which the volatile terpene components have been removed


Chemical Name: Resin acids and Rosin acids, hydrogenated, Me esters
IUPAC Name:
CAS RN: 8050-15-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by the hydrogenation and methylation of resin acids, examples of resin acids are abietic acid (sylvic acid), C20H30O2, plicatic acid, and pimaric acid, C20H35O2


Chemical Name: Resin acids and Rosin acids, esters with pentaerythritol
IUPAC Name:
CAS RN: 8050-26-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by esterification with pentaerthritol of resin acids, examples of resin acids are abietic acid (sylvic acid), C20H30O2, plicatic acid, and pimaric acid, C20H35O2


Chemical Name: Rosin, maleated
IUPAC Name:
CAS RN: 8050-28-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by reaction of rosin with maleic acid


Chemical Name: Resin acids and Rosin acids, esters with glycerol
IUPAC Name:
CAS RN: 8050-31-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by esterification with glycerol of resin acids, examples of resin acids are abietic acid (sylvic acid),C20H30O2, plicatic acid, and pimaric acid, C20H35O2


Chemical Name: Coconut oil, reaction products with diethanolamine
IUPAC Name:
CAS RN: 8051-30-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: synthesized by reaction of coconut oil with diethanol amine


Chemical Name: Tall-oil rosin
IUPAC Name:
CAS RN: 8052-10-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: complex combination derived from tall oil, composed primarily of tricyclic monocarboxylic acids, mainly abietic and dehydroabietic acids.


Chemical Name: Stoddard solvent
IUPAC Name:
CAS RN: 8052-41-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: refined petroleum distillate boiling point range 149-204 C


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