Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-
IUPAC Name: ethylene glycol
CAS RN: 25322-68-3
Description: macromolecule
STRUCTURE Formula: C2H6O2
Molecular Weight: 62.0678
SMILES: C(CO)O
Note:


Chemical Name: Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-hydroxy-
IUPAC Name: propylene glycol
CAS RN: 25322-69-4
Description: macromolecule
STRUCTURE Formula: C3H8O2
Molecular Weight: 76.0944
SMILES: CC(CO)O
Note:


Chemical Name: Isodecanol
IUPAC Name: 8-methylnonan-1-ol
CAS RN: 25339-17-7
Description: mixture or formulation
STRUCTURE Formula: C10H22O
Molecular Weight: 158.2811
SMILES: OCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl


Chemical Name: Heptene
IUPAC Name: (2E)-hept-2-ene
CAS RN: 25339-56-4
Description: mixture or formulation
STRUCTURE Formula: C7H14
Molecular Weight: 98.1861
SMILES: CCCC/C=C/C
Note: mixture of 1,2,3-heptene and their Z,E isomers, structure shown 2E, stereochem


Chemical Name: Benzene, diethyl-
IUPAC Name: 1,2-diethylbenzene
CAS RN: 25340-17-4
Description: mixture or formulation
STRUCTURE Formula: C10H14
Molecular Weight: 134.2182
SMILES: CCC1=CC=CC=C1CC
Note: mixture of o- [135-01-3], m- [141-93-5], and p-[105-05-5] isomers, structure shown o-


Chemical Name: Benzene, triethyl-
IUPAC Name: 1,3,5-triethylbenzene
CAS RN: 25340-18-5
Description: mixture or formulation
STRUCTURE Formula: C12H18
Molecular Weight: 162.2713
SMILES: CCC1=CC(CC)=CC(CC)=C1
Note: mixture of 1,2,3- [NOCAS], 1,2,4- [877-44-1], and 1,3,5-triethylbenzene [102-25-0], structure shown 1,3,5-triethylbenzene


Chemical Name: tert-Nonanethiol
IUPAC Name: 2-methyloctane-2-thiol
CAS RN: 25360-10-5
Description: single chemical compound
STRUCTURE Formula: C9H20S
Molecular Weight: 160.3201
SMILES: SC(C)(C)CCCCCC
Note:


Chemical Name: Benzenediamine, ar-methyl-
IUPAC Name: 2-methylbenzene-1,4-diamine
CAS RN: 25376-45-8
Description: mixture or formulation
STRUCTURE Formula: C7H10N2
Molecular Weight: 122.1677
SMILES: NC1=C(C)C=C(N)C=C1
Note: mixture of isomeric diaminetoluenes, structure shown 2-methylbenzene-1,4-diamine [95-70-5]


Chemical Name: 2,5-Furandione, 3-(dodecenyl)dihydro-
IUPAC Name: 3-[(1E)-dodec-1-en-1-yl]dihydrofuran-2,5-dione
CAS RN: 25377-73-5
Description: mixture or formulation
STRUCTURE Formula: C16H26O3
Molecular Weight: 266.3758
SMILES: O=C(CC1/C=C/CCCCCCCCCC)OC1=O
Note: mixture of Z,E isomers, structure shown E, stereochem


Chemical Name: Octene
IUPAC Name: (2E)-oct-2-ene
CAS RN: 25377-83-7
Description: mixture or formulation
STRUCTURE Formula: C8H16
Molecular Weight: 112.2126
SMILES: C/C=C/CCCCC
Note: mixture of 1,2,3,4-octene and their Z,E isomers, structure shown (2E)-oct-2-ene, stereochem


Chemical Name: Octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, sodium salt
IUPAC Name: sodium 2-{[2-(stearoyloxy)propanoyl]oxy}propanoate
CAS RN: 25383-99-7
Description: single chemical compound
STRUCTURE Formula: C24H43NaO6
Molecular Weight: 450.5844
SMILES: O=C(OC(C)C(OC(C([O-])=O)C)=O)CCCCCCCCCCCCCCCCC.[Na+]
Note: parent [5793-94-2]


Chemical Name: Phosphorous acid, triisodecyl ester
IUPAC Name: tris(8-methylnonyl) phosphite
CAS RN: 25448-25-3
Description: mixture or formulation
STRUCTURE Formula: C30H63O3P
Molecular Weight: 502.7932
SMILES: CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl


Chemical Name: Benzenesulfonic acid, tridecyl-
IUPAC Name: 4-(1-ethylundecyl)benzenesulfonic acid
CAS RN: 25496-01-9
Description: mixture or formulation
STRUCTURE Formula: C19H32O3S
Molecular Weight: 340.5206
SMILES: O=S(C1=CC=C(C(CCCCCCCCCC)CC)C=C1)(O)=O
Note: mixture benzenesulfonate salts with the tridecyl chain attached at the 2-,3-,or 4- position; structure shown 3-


Chemical Name: 9-Octadecenoic acid (9Z)-, monoester with 1,2,3-propanetriol
IUPAC Name: 2-hydroxy-1-(hydroxymethyl)ethyl (9Z)-octadec-9-enoate
CAS RN: 25496-72-4
Description: mixture or formulation
STRUCTURE Formula: C21H40O4
Molecular Weight: 356.5399
SMILES: OCC(CO)OC(CCCCCCC/C=CCCCCCCCC)=O
Note: mixture of propanetriol esters, structure shown 2-hydroxy-1-(hydroxymethyl)ethyl, stereochem


Chemical Name: Benzene, ethylmethyl-
IUPAC Name: 1-ethyl-3-methylbenzene
CAS RN: 25550-14-5
Description: mixture or formulation
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: CCC1=CC(C)=CC=C1
Note: mixture of o- [611-14-3], m- [620-14-4], p- [622-96-8] isomers, structure shown m-


Chemical Name: Phosphorous acid, diisodecyl phenyl ester
IUPAC Name: bis(8-methylnonyl) phenyl phosphite
CAS RN: 25550-98-5
Description: mixture or formulation
STRUCTURE Formula: C26H47O3P
Molecular Weight: 438.6233
SMILES: CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OC1=CC=CC=C1
Note: mixture of isodecyl isomers, structure shown 8-methylnonyl


Chemical Name: 2-Propenoic acid, monoester with 1,2-propanediol
IUPAC Name: 2-hydroxypropyl prop-2-enoate
CAS RN: 25584-83-2
Description: mixture or formulation
STRUCTURE Formula: C6H10O3
Molecular Weight: 130.1432
SMILES: C=CC(=O)OCC(O)C
Note: mixture of 2- [999-61-1] and 3- [NOCAS] hydroxypropyl acrylate, structure shown 2-


Chemical Name: Phosphorous acid, tris(methylphenyl) ester
IUPAC Name: tris(2-methylphenyl) phosphite
CAS RN: 25586-42-9
Description: mixture or formulation
STRUCTURE Formula: C21H21O3P
Molecular Weight: 352.3634
SMILES: CC3=C(C=CC=C3)OP(OC2=C(C)C=CC=C2)OC1=C(C)C=CC=C1
Note: mixture of methylphenyl isomers, structure shown 2-methylphenyl


Chemical Name: Naphthalenesulfonic acid, dinonyl-, barium salt
IUPAC Name: barium bis(2,3-dinonylnaphthalene-1-sulfonate)
CAS RN: 25619-56-1
Description: mixture or formulation
STRUCTURE Formula: C56H86BaO6S2
Molecular Weight: 1056.7354
SMILES: O=S(C1=C(CCCCCCCCC)C(CCCCCCCCC)=CC2=C1C=CC=C2)([O-])=O.[O-]S(C3=C(CCCCCCCCC)C(CCCCCCCCC)=CC4=C3C=CC=C4)(=O)=O.[Ba+2]
Note: mixture of isomers


Chemical Name: 1,1'-Biphenyl, (1-methylethyl)-
IUPAC Name: 4-isopropylbiphenyl
CAS RN: 25640-78-2
Description: mixture or formulation
STRUCTURE Formula: C15H16
Molecular Weight: 196.2875
SMILES: CC(C)C2=CC=C(C=C2)C1=CC=CC=C1
Note: mixture of 2,3,4-isopropylbiphenol, structure shown 4-


Chemical Name: Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-, sulfate (2:3)
IUPAC Name: N-{2-[(4-amino-3-methylphenyl)(ethyl)amino]ethyl}methanesulfonamide sulfate (2:3)
CAS RN: 25646-71-3
Description: single chemical compound
STRUCTURE Formula: C24H48N6O16S5
Molecular Weight: 836.9935
SMILES: O=S(NCCN(CC)C1=CC(C)=C(N)C=C1)(C)=O.O=S(O)(O)=O.O=S(NCCN(CC)C2=CC(C)=C(N)C=C2)(C)=O.O=S(O)(O)=O.O=S(O)(O)=O
Note: parent [92-09-1]


Chemical Name: Acetic acid, 2,2',2''-[(butylstannylidyne)tris(thio)]tris-, triisooctyl ester
IUPAC Name: 6-methylheptyl 4-butyl-14-methyl-4-({2-[(6-methylheptyl)oxy]-2-oxoethyl}thio)-7-oxo-8-oxa-3,5-dithia-4-stannapentadecan-1-oate
CAS RN: 25852-70-4
Description: mixture or formulation
STRUCTURE Formula: C34H66O6S3Sn
Molecular Weight: 785.7892
SMILES: O=C(OCCCCCC(C)C)CS[Sn](CCCC)(SCC(OCCCCCC(C)C)=O)SCC(OCCCCCC(C)C)=O
Note: mixture of isooctyl isomers, structure shown 6-methylheptyl


Chemical Name: 2-Pentenenitrile, (2Z)-
IUPAC Name: (2Z)-pent-2-enenitrile
CAS RN: 25899-50-7
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CC=C/CC
Note: stereochem


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