Tuesday, February 28, 2012

Computational Toxicology Research Program




Chemical Name: Hexanedioic acid, diisooctyl ester
IUPAC Name: bis(6-methylheptyl) adipate
CAS RN: 1330-86-5
Description: mixture or formulation
STRUCTURE Formula: C22H42O4
Molecular Weight: 370.5665
SMILES: O=C(CCCCC(OCCCCCC(C)C)=O)OCCCCCC(C)C
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl


Chemical Name: Benzenesulfonamide, ar-methyl-
IUPAC Name: 2-methylbenzenesulfonamide
CAS RN: 1333-07-9
Description: mixture or formulation
STRUCTURE Formula: C7H9NO2S
Molecular Weight: 171.2136
SMILES: CC1=C(C=CC=C1)S(=O)(=O)N
Note: mixture of 2,3,4-methylbenzenesulfonamide, structure shown 2-


Chemical Name: Benzenesulfonic acid, hydroxy-
IUPAC Name: 2-hydroxybenzenesulfonic acid
CAS RN: 1333-39-7
Description: mixture or formulation
STRUCTURE Formula: C6H6O4S
Molecular Weight: 174.1744
SMILES: O=S(C1=CC=CC=C1O)(O)=O
Note: mixture of 2.3.4-hydroxybenzenesulfonic acid, structure shown 2-


Chemical Name: Carbon black
IUPAC Name: carbon
CAS RN: 1333-86-4
Description: single chemical compound
STRUCTURE Formula: C
Molecular Weight: 12.0107
SMILES: [C]
Note:


Chemical Name: Naphthenic acids, copper salts
IUPAC Name: copper(2+) bis[3-(3-ethylcyclopentyl)propanoate]
CAS RN: 1338-02-9
Description: mixture or formulation
STRUCTURE Formula: C20H34CuO4
Molecular Weight: 402.0276
SMILES: O=C([O-])CCC1CC(CC)CC1.O=C([O-])CCC2CC(CC)CC2.[Cu+2]
Note: mixture of carboxylic acid derivatives recovered from petroleum refining, most common class is derived from cyclopentane with various alkyl side chains, structure shown copper(2+) bis[3-(3-ethylcyclopentyl)propanoate]


Chemical Name: 2-Butanone, peroxide
IUPAC Name: dioxydibutane-2,2-diyl dihydroperoxide
CAS RN: 1338-23-4
Description: single chemical compound
STRUCTURE Formula: C8H18O6
Molecular Weight: 210.2249
SMILES: CC(CC)(OOC(C)(CC)OO)OO
Note:


Chemical Name: Naphthenic acids
IUPAC Name: 3-(3-ethylcyclopentyl)propanoic acid
CAS RN: 1338-24-5
Description: mixture or formulation
STRUCTURE Formula: C10H18O2
Molecular Weight: 170.2487
SMILES: O=C(O)CCC1CC(CC)CC1
Note: mixture of carboxylic acid derivatives recovered from petroleum refining, most common class is derived from cyclopentane with various alkyl side chains, structure shown 3-(3-ethylcyclopentyl)propanoic acid


Chemical Name: Sorbitan, monododecanoate
IUPAC Name: 1,4-anhydro-6-O-dodecanoyl-D-glucitol
CAS RN: 1338-39-2
Description: single chemical compound
STRUCTURE Formula: C18H34O6
Molecular Weight: 346.459
SMILES: O[C@@H]1[C@@H](O)[C@]([C@@H](COC(CCCCCCCCCCC)=O)O)([H])OC1
Note: stereochem


Chemical Name: Sorbitan, monooctadecanoate
IUPAC Name: 1,4-anhydro-6-O-stearoyl-D-glucitol
CAS RN: 1338-41-6
Description: single chemical compound
STRUCTURE Formula: C24H46O6
Molecular Weight: 430.6184
SMILES: O[C@@H]1[C@@H](O)[C@@H]([C@@H](COC(CCCCCCCCCCCCCCCCC)=O)O)OC1
Note: stereochem


Chemical Name: Sorbitan, mono-(9Z)-9-octadecenoate
IUPAC Name: 1,4-anhydro-6-O-[(9Z)-octadec-9-enoyl]-D-glucitol
CAS RN: 1338-43-8
Description: single chemical compound
STRUCTURE Formula: C24H44O6
Molecular Weight: 428.6026
SMILES: O[C@@H]1[C@@H](O)[C@]([C@@H](COC(CCCCCCCC=C/CCCCCCCC)=O)O)([H])OC1
Note: stereochem


Chemical Name: Tannins
IUPAC Name:
CAS RN: 1401-55-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: gallic acid derivatives found in nutgalls, bark and other plant parts, especially oak bark.


Chemical Name: Phenol, 4-methyl-2-[(2-nitrophenyl)azo]-
IUPAC Name: 4-methyl-2-[(E)-(2-nitrophenyl)diazenyl]phenol
CAS RN: 1435-71-8
Description: single chemical compound
STRUCTURE Formula: C13H11N3O3
Molecular Weight: 257.2447
SMILES: OC1=C(/N=N/C2=C([N+]([O-])=O)C=CC=C2)C=C(C)C=C1
Note:


Chemical Name: Ethane, 1,1,1-trimethoxy-
IUPAC Name: 1,1,1-trimethoxyethane
CAS RN: 1445-45-0
Description: single chemical compound
STRUCTURE Formula: C5H12O3
Molecular Weight: 120.147
SMILES: COC(OC)(OC)C
Note:


Chemical Name: 4-Thiazolecarbonitrile
IUPAC Name: 1,3-thiazole-4-carbonitrile
CAS RN: 1452-15-9
Description: single chemical compound
STRUCTURE Formula: C4H2N2S
Molecular Weight: 110.1371
SMILES: N#CC1=CSC=N1
Note:


Chemical Name: 1,3-Benzenedicarboxylic acid, dimethyl ester
IUPAC Name: dimethyl isophthalate
CAS RN: 1459-93-4
Description: single chemical compound
STRUCTURE Formula: C10H10O4
Molecular Weight: 194.184
SMILES: O=C(OC)C1=CC=CC(C(OC)=O)=C1
Note:


Chemical Name: Stannane, tributylchloro-
IUPAC Name: tributyl(chloro)stannane
CAS RN: 1461-22-9
Description: single chemical compound
STRUCTURE Formula: C12H27ClSn
Molecular Weight: 325.5058
SMILES: Cl[Sn](CCCC)(CCCC)CCCC
Note:


Chemical Name: Stannane, tetrabutyl-
IUPAC Name: tetrabutylstannane
CAS RN: 1461-25-2
Description: single chemical compound
STRUCTURE Formula: C16H36Sn
Molecular Weight: 347.167
SMILES: CCCC[Sn](CCCC)(CCCC)CCCC
Note:


Chemical Name: 2-Butene, 1,4-dichloro-, (2Z)-
IUPAC Name: (2Z)-1,4-dichlorobut-2-ene
CAS RN: 1476-11-5
Description: single chemical compound
STRUCTURE Formula: C4H6Cl2
Molecular Weight: 124.9964
SMILES: ClCC=C/CCl
Note: stereochem


Chemical Name: Phosphonochloridothioic acid, ethyl-, O-ethyl ester
IUPAC Name: O-ethyl ethylphosphonochloridothioate
CAS RN: 1497-68-3
Description: single chemical compound
STRUCTURE Formula: C4H10ClOPS
Molecular Weight: 172.6134
SMILES: ClP(OCC)(CC)=S
Note:


Chemical Name: Phosphorodichloridic acid, ethyl ester
IUPAC Name: ethyl dichlorophosphate
CAS RN: 1498-51-7
Description: single chemical compound
STRUCTURE Formula: C2H5Cl2O2P
Molecular Weight: 162.9397
SMILES: O=P(Cl)(Cl)OCC
Note:


Chemical Name: Aluminum, trieicosyl-
IUPAC Name: triicosylaluminum
CAS RN: 1529-57-3
Description: single chemical compound
STRUCTURE Formula: C60H123Al
Molecular Weight: 871.6002
SMILES: CCCCCCCCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCC
Note:


Chemical Name: Aluminum, tritetradecyl-
IUPAC Name: tritetradecylaluminum
CAS RN: 1529-58-4
Description: single chemical compound
STRUCTURE Formula: C42H87Al
Molecular Weight: 619.1217
SMILES: CCCCCCCCCCCCCC[Al](CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Note:


Chemical Name: Aluminum, tridodecyl-
IUPAC Name: tridodecylaluminum
CAS RN: 1529-59-5
Description: single chemical compound
STRUCTURE Formula: C36H75Al
Molecular Weight: 534.9622
SMILES: CCCCCCCCCCCC[Al](CCCCCCCCCCCC)CCCCCCCCCCCC
Note:


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