Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: 2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester
IUPAC Name: 3-(trimethoxysilyl)propyl methacrylate
CAS RN: 2530-85-0
Description: single chemical compound
STRUCTURE Formula: C10H20O5Si
Molecular Weight: 248.3483
SMILES: O=C(OCCC[Si](OC)(OC)OC)C(C)=C
Note:


Chemical Name: 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, disodium salt
IUPAC Name: disodium 1-amino-9,10-dioxo-4-[(3-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)amino]-9,10-dihydroanthracene-2-sulfonate
CAS RN: 2580-78-1
Description: single chemical compound
STRUCTURE Formula: C22H16N2Na2O11S3
Molecular Weight: 626.5438
SMILES: [Na+].[Na+].[O-]S(=O)(=O)OCCS(=O)(=O)c1cccc(c1)Nc4cc(c(N)c3c4C(=O)c2ccccc2C3=O)S([O-])(=O)=O
Note: C.I. 61200


Chemical Name: 9-Octadecenoic acid (9Z)-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
IUPAC Name: (9Z)-octadec-9-enoic acid - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 2717-15-9
Description: single chemical compound
STRUCTURE Formula: C24H49NO5
Molecular Weight: 431.6496
SMILES: OCCN(CCO)CCO.O=C(O)CCCCCCCC=C/CCCCCCCC
Note: stereochem, parent [112-80-1]


Chemical Name: Silane, ethenyltrimethoxy-
IUPAC Name: trimethoxy(vinyl)silane
CAS RN: 2768-02-7
Description: single chemical compound
STRUCTURE Formula: C5H12O3Si
Molecular Weight: 148.2325
SMILES: CO[Si](OC)(OC)C=C
Note:


Chemical Name: Phenol, 2,4-bis(1-methyl-1-phenylethyl)-
IUPAC Name: 2,4-bis(1-methyl-1-phenylethyl)phenol
CAS RN: 2772-45-4
Description: single chemical compound
STRUCTURE Formula: C24H26O
Molecular Weight: 330.4626
SMILES: OC1=C(C(C2=CC=CC=C2)(C)C)C=C(C(C3=CC=CC=C3)(C)C)C=C1
Note:


Chemical Name: Phosphonic acid, [[bis(2-hydroxyethyl)amino]methyl]-, diethyl ester
IUPAC Name: diethyl {[bis(2-hydroxyethyl)amino]methyl}phosphonate
CAS RN: 2781-11-5
Description: single chemical compound
STRUCTURE Formula: C9H22NO5P
Molecular Weight: 255.2484
SMILES: O=P(OCC)(CN(CCO)CCO)OCC
Note:


Chemical Name: 2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-N-(2-ethoxyphenyl)-3-hydroxy-
IUPAC Name: 4-[(E)-(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxy-2-naphthamide
CAS RN: 2786-76-7
Description: single chemical compound
STRUCTURE Formula: C26H22N4O4
Molecular Weight: 454.4773
SMILES: O=C(NC3=C(OCC)C=CC=C3)C2=CC1=C(C(/N=N/C4=CC=C(C(N)=O)C=C4)=C2O)C=CC=C1
Note: C.I. Pigment Red 170


Chemical Name: 4,7-Methano-1H-indene, octahydro-, (3aR,4S,7R,7aS)-rel-
IUPAC Name: (3aR,4R,7R,7aS)-octahydro-1H-4,7-methanoindene
CAS RN: 2825-82-3
Description: single chemical compound
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: [H][C@]12[C@]([C@]3([H])CC[C@@]([H])2C3)([H])CCC1
Note: stereochem


Chemical Name: Ethane, 2-chloro-1,1,1,2-tetrafluoro-
IUPAC Name: 2-chloro-1,1,1,2-tetrafluoroethane
CAS RN: 2837-89-0
Description: single chemical compound
STRUCTURE Formula: C2HClF4
Molecular Weight: 136.476
SMILES: ClC(F)C(F)(F)F
Note:


Chemical Name: Silane, triethoxyoctyl-
IUPAC Name: triethoxy(octyl)silane
CAS RN: 2943-75-1
Description: single chemical compound
STRUCTURE Formula: C14H32O3Si
Molecular Weight: 276.4876
SMILES: CCO[Si](OCC)(OCC)CCCCCCCC
Note:


Chemical Name: 1,4-Benzenedimethanol, .alpha.,.alpha.,.alpha.',.alpha.'-tetramethyl-
IUPAC Name: 2,2'-(1,4-phenylene)dipropan-2-ol
CAS RN: 2948-46-1
Description: single chemical compound
STRUCTURE Formula: C12H18O2
Molecular Weight: 194.2701
SMILES: OC(C)(C)C1=CC=C(C(C)(C)O)C=C1
Note:


Chemical Name: 2-Imidazolidinone, 4,5-dihydroxy-1,3-bis(methoxymethyl)-
IUPAC Name: 4,5-dihydroxy-1,3-bis(methoxymethyl)imidazolidin-2-one
CAS RN: 3001-61-4
Description: single chemical compound
STRUCTURE Formula: C7H14N2O5
Molecular Weight: 206.1965
SMILES: O=C1N(COC)C(O)C(O)N1COC
Note:


Chemical Name: 1,2-Ethanediamine, N-[2-(dimethylamino)ethyl]-N,N',N'-trimethyl-
IUPAC Name: N-[2-(dimethylamino)ethyl]-N,N',N'-trimethylethane-1,2-diamine
CAS RN: 3030-47-5
Description: single chemical compound
STRUCTURE Formula: C9H23N3
Molecular Weight: 173.299
SMILES: CN(C)CCN(C)CCN(C)C
Note:


Chemical Name: Bicyclo[2.2.1]hept-2-ene, 5-ethenyl-
IUPAC Name: 5-vinylbicyclo[2.2.1]hept-2-ene
CAS RN: 3048-64-4
Description: single chemical compound
STRUCTURE Formula: C9H12
Molecular Weight: 120.1916
SMILES: C=CC1C2C=CC(C2)C1
Note:


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