Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: 1-Tetracosanol, aluminum salt
IUPAC Name: aluminum tritetracosan-1-olate
CAS RN: 67905-29-7
Description: single chemical compound
STRUCTURE Formula: C72H147AlO3
Molecular Weight: 1087.9173
SMILES: [O-]CCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [506-51-4]


Chemical Name: 1-Docosanol, aluminum salt
IUPAC Name: aluminum tridocosan-1-olate
CAS RN: 67905-30-0
Description: single chemical compound
STRUCTURE Formula: C66H135AlO3
Molecular Weight: 1003.7578
SMILES: [O-]CCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [661-19-8]


Chemical Name: 1-Eicosanol, aluminum salt
IUPAC Name: aluminum triicosan-1-olate
CAS RN: 67905-31-1
Description: single chemical compound
STRUCTURE Formula: C60H123AlO3
Molecular Weight: 919.5984
SMILES: [O-]CCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [629-96-9]


Chemical Name: 1-Tetradecanol, aluminum salt
IUPAC Name: aluminum tritetradecan-1-olate
CAS RN: 67905-32-2
Description: single chemical compound
STRUCTURE Formula: C42H87AlO3
Molecular Weight: 667.1199
SMILES: [O-]CCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCC.[Al+3]
Note: parent [112-72-1]


Chemical Name: 2H-1-Benzopyran-2-one, 7-[(2-amino-1-naphthalenyl)azo]-3-phenyl-
IUPAC Name: 7-[(E)-(2-amino-1-naphthyl)diazenyl]-3-phenyl-2H-chromen-2-one
CAS RN: 67906-30-3
Description: single chemical compound
STRUCTURE Formula: C25H17N3O2
Molecular Weight: 391.4214
SMILES: O=C1OC(C=C(/N=N/C4=C(N)C=CC5=C4C=CC=C5)C=C3)=C3C=C1C2=CC=CC=C2
Note:


Chemical Name: Phosphonic acid, (1-hydroxyethylidene)bis-, potassium salt
IUPAC Name: potassium hydrogen (1-hydroxy-1-phosphonoethyl)phosphonate
CAS RN: 67953-76-8
Description: single chemical compound
STRUCTURE Formula: C2H7KO7P2
Molecular Weight: 244.1186
SMILES: O=P(O)(C(O)(C)P(O)([O-])=O)O.[K+]
Note: parent [2809-21-4]


Chemical Name: 1,2,4-Benzenetricarboxylic acid, decyl octyl ester
IUPAC Name: 1,4-didecyl 2-octyl benzene-1,2,4-tricarboxylate
CAS RN: 67989-23-5
Description: mixture or formulation
STRUCTURE Formula: C37H62O6
Molecular Weight: 602.8846
SMILES: O=C(OCCCCCCCCCC)C1=CC=C(C(OCCCCCCCCCC)=O)C=C1C(OCCCCCCCC)=O
Note: mixture of mono-decyl, dioctyl and didecyl, mono-octyl esters, structure shown didecyl, mono-octyl


Chemical Name: 9-Octadecenoic acid (9Z)-, ester with 2,2-dimethyl-1,3-propanediol
IUPAC Name: 3-hydroxy-2,2-dimethylpropyl (9Z)-octadec-9-enoate
CAS RN: 67989-24-6
Description: single chemical compound
STRUCTURE Formula: C23H44O3
Molecular Weight: 368.5937
SMILES: OCC(C)(C)COC(CCCCCCCC=C/CCCCCCCC)=O
Note:


Chemical Name: Octadecanoic acid, sulfo-, sodium salt
IUPAC Name: sodium 18-sulfooctadecanoate
CAS RN: 67998-94-1
Description: single chemical compound
STRUCTURE Formula: C18H35NaO5S
Molecular Weight: 386.5223
SMILES: O=S(O)(CCCCCCCCCCCCCCCCCC([O-])=O)=O.[Na+]
Note:


Chemical Name: Quaternary ammonium compounds, di-C14-18-alkyldimethyl, Me sulfates
IUPAC Name: N-hexadecyl-N,N-dimethylhexadecan-1-aminium methyl sulfate
CAS RN: 68002-58-4
Description: mixture or formulation
STRUCTURE Formula: C35H75NO4S
Molecular Weight: 606.0393
SMILES: C[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C.O=S([O-])(OC)=O
Note: mixture of alkyl derivatives; structure shown C16


Chemical Name: Quaternary ammonium compounds, di-C14-18-alkyldimethyl, chlorides
IUPAC Name: N-hexadecyl-N,N-dimethylhexadecan-1-aminium chloride
CAS RN: 68002-59-5
Description: mixture or formulation
STRUCTURE Formula: C34H72ClN
Molecular Weight: 530.3952
SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)C.[Cl-]
Note: mixture of alkyl derivatives; structure shown C16


Chemical Name: Nitriles, C16 and C18-unsatd.
IUPAC Name: hexadecanenitrile
CAS RN: 68002-64-2
Description: mixture or formulation
STRUCTURE Formula: C16H31N
Molecular Weight: 237.4204
SMILES: N#CCCCCCCCCCCCCCCC
Note: mixture of saturated and unsaturated alkyl nitriles; structure shown C16 saturated


Chemical Name: Nitriles, C16-18
IUPAC Name: heptadecanenitrile
CAS RN: 68002-65-3
Description: mixture or formulation
STRUCTURE Formula: C17H33N
Molecular Weight: 251.4506
SMILES: N#CCCCCCCCCCCCCCCCC
Note: mixture of alkyl nitriles; structure shown C17


Chemical Name: Nitriles, C6-12
IUPAC Name:
CAS RN: 68002-67-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C14-18 and C16-18-unsatd., triesters with trimethylolpropane
IUPAC Name:
CAS RN: 68002-79-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C14-18 and C16-18-unsatd., potassium salts
IUPAC Name:
CAS RN: 68002-80-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C16 and C18-unsatd. and C18-unsatd. hydroxy, compds. with isopropanolamine
IUPAC Name:
CAS RN: 68002-83-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C14-18 and C16-22-unsatd.
IUPAC Name:
CAS RN: 68002-87-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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