Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: 1,2-Ethanediamine, N-ethyl-N-(3-methylphenyl)-
IUPAC Name: N-ethyl-N-(3-methylphenyl)ethane-1,2-diamine
CAS RN: 19248-13-6
Description: single chemical compound
STRUCTURE Formula: C11H18N2
Molecular Weight: 178.274
SMILES: NCCN(C1=CC(C)=CC=C1)CC
Note:


Chemical Name: Propanenitrile, 2-amino-2-methyl-
IUPAC Name: 2-amino-2-methylpropanenitrile
CAS RN: 19355-69-2
Description: single chemical compound
STRUCTURE Formula: C4H8N2
Molecular Weight: 84.1197
SMILES: N#CC(N)(C)C
Note:


Chemical Name: 1,3-Isobenzofurandione, 5-methyl-
IUPAC Name: 5-methyl-2-benzofuran-1,3-dione
CAS RN: 19438-61-0
Description: single chemical compound
STRUCTURE Formula: C9H6O3
Molecular Weight: 162.1421
SMILES: O=C1C2=C(C=C(C)C=C2)C(O1)=O
Note:


Chemical Name: Glycine, N-phenyl-, monopotassium salt
IUPAC Name: potassium anilinoacetate
CAS RN: 19525-59-8
Description: single chemical compound
STRUCTURE Formula: C8H8KNO2
Molecular Weight: 189.2529
SMILES: O=C(CNC1=CC=CC=C1)[O-].[K+]
Note: parent [103-01-5]


Chemical Name: 2-Butenenitrile, 2-methyl-, (2Z)-
IUPAC Name: (2Z)-2-methylbut-2-enenitrile
CAS RN: 20068-02-4
Description: single chemical compound
STRUCTURE Formula: C5H7N
Molecular Weight: 81.1158
SMILES: N#CC(C)=C/C
Note: stereochem


Chemical Name: Phosphorous acid, 2-(1,1-dimethylethyl)-4-[1-[3-(1,1-dimethylethyl)-4-hydroxyphenyl]-1-methylethyl]phenyl bis(4-nonylphenyl) ester
IUPAC Name: 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)-1-methylethyl]phenyl bis(4-nonylphenyl) phosphite
CAS RN: 20227-53-6
Description: single chemical compound
STRUCTURE Formula: C53H77O4P
Molecular Weight: 809.1498
SMILES: OC4=C(C(C)(C)C)C=C(C=C4)C(C)(C)C3=CC(C(C)(C)C)=C(C=C3)OP(OC2=CC=C(CCCCCCCCC)C=C2)OC1=CC=C(CCCCCCCCC)C=C1
Note:


Chemical Name: 2-Propanol, 1-(2-methoxy-1-methylethoxy)-
IUPAC Name: 1-(2-methoxy-1-methylethoxy)propan-2-ol
CAS RN: 20324-32-7
Description: single chemical compound
STRUCTURE Formula: C7H16O3
Molecular Weight: 148.2001
SMILES: OC(C)COC(C)COC
Note:


Chemical Name: 2-Propanol, 1-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]-
IUPAC Name: 1-[2-(2-methoxy-1-methylethoxy)-1-methylethoxy]propan-2-ol
CAS RN: 20324-33-8
Description: single chemical compound
STRUCTURE Formula: C10H22O4
Molecular Weight: 206.2793
SMILES: CC(O)COC(C)COC(C)COC
Note:


Chemical Name: Hydrazinecarbodithioic acid, compd. with hydrazine (1:1)
IUPAC Name: hydrazinecarbodithioic acid - hydrazine (1:1)
CAS RN: 20469-71-0
Description: single chemical compound
STRUCTURE Formula: CH8N4S2
Molecular Weight: 140.231
SMILES: NN.NNC(S)=S
Note:


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt
IUPAC Name: sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate
CAS RN: 20592-85-2
Description: mixture or formulation
STRUCTURE Formula: C3H11NNaO9P3
Molecular Weight: 321.0318
SMILES: O=P(O)(CN(CP(O)(O)=O)CP(O)([O-])=O)O.[Na+]
Note: mixture of mono, di, and tri sodium salts, structure shown mono-, parent [NOCAS]


Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, diammonium salt
IUPAC Name: diammonium 2,2'-{ethane-1,2-diylbis[(carboxymethyl)imino]}diacetate
CAS RN: 20824-56-0
Description: single chemical compound
STRUCTURE Formula: C10H22N4O8
Molecular Weight: 326.3037
SMILES: O=C([O-])CN(CCN(CC(O)=O)CC([O-])=O)CC(O)=O.[NH4+].[NH4+]
Note: parent [60-00-4]


Chemical Name: D-arabino-2-Hexulosonic acid, methyl ester
IUPAC Name: methyl D-fructosonate
CAS RN: 21063-40-1
Description: single chemical compound
STRUCTURE Formula: C7H12O7
Molecular Weight: 208.166
SMILES: O[C@@H]([C@@H]([C@@H](CO)O)O)C(C(OC)=O)=O
Note: stereochem


Chemical Name: Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, ammonium, (OC-6-21)-
IUPAC Name: ammonium iron(3+) 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 21265-50-9
Description: single chemical compound
STRUCTURE Formula: C10H16FeN3O8
Molecular Weight: 362.0943
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[Fe+3].[NH4+]
Note: parent [60-00-4]


Chemical Name: Urea, sulfate (1:1)
IUPAC Name: urea sulfate
CAS RN: 21351-39-3
Description: single chemical compound
STRUCTURE Formula: CH6N2O5S
Molecular Weight: 158.1337
SMILES: O=C(N)N.O=S(O)(O)=O
Note: parent [57-13-6]


Chemical Name: Carbamic acid, cyano-, methyl ester
IUPAC Name: methyl cyanocarbamate
CAS RN: 21729-98-6
Description: single chemical compound
STRUCTURE Formula: C3H4N2O2
Molecular Weight: 100.0761
SMILES: O=C(NC#N)OC
Note:


Chemical Name: Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-
IUPAC Name: 2-[(2-cyanoethyl)(phenyl)amino]ethyl acetate
CAS RN: 22031-33-0
Description: single chemical compound
STRUCTURE Formula: C13H16N2O2
Molecular Weight: 232.2783
SMILES: N#CCCN(C1=CC=CC=C1)CCOC(C)=O
Note:


Chemical Name: Hexanoic acid, 2-ethyl-, zirconium salt
IUPAC Name: zirconium(2+) bis(2-ethylhexanoate)
CAS RN: 22464-99-9
Description: single chemical compound
STRUCTURE Formula: C16H30O4Zr
Molecular Weight: 377.631
SMILES: O=C([O-])C(CC)CCCC.O=C([O-])C(CC)CCCC.[Zr+2]
Note: parent [149-57-5]


Chemical Name: Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, tetraammonium salt
IUPAC Name: tetraammonium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 22473-78-5
Description: single chemical compound
STRUCTURE Formula: C10H28N6O8
Molecular Weight: 360.3647
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[NH4+].[NH4+].[NH4+].[NH4+]
Note: parent [60-00-4]


Chemical Name: Propanoic acid, 2-methyl-, 3-(benzoyloxy)-2,2,4-trimethylpentyl ester
IUPAC Name: 3-(isobutyryloxy)-1-isopropyl-2,2-dimethylpropyl benzoate
CAS RN: 22527-63-5
Description: single chemical compound
STRUCTURE Formula: C19H28O4
Molecular Weight: 320.4232
SMILES: O=C(OCC(C)(C)C(OC(C1=CC=CC=C1)=O)C(C)C)C(C)C
Note:


Chemical Name: 2-Butanone, 1,1-dichloro-3,3-dimethyl-
IUPAC Name: 1,1-dichloro-3,3-dimethylbutan-2-one
CAS RN: 22591-21-5
Description: single chemical compound
STRUCTURE Formula: C6H10Cl2O
Molecular Weight: 169.049
SMILES: O=C(C(C)(C)C)C(Cl)Cl
Note:


Chemical Name: 2-Butanone, O,O',O''-(methylsilylidyne)trioxime
IUPAC Name: butan-2-one O,O',O''-(methylsilanetriyl)oxime
CAS RN: 22984-54-9
Description: single chemical compound
STRUCTURE Formula: C13H27N3O3Si
Molecular Weight: 301.4573
SMILES: CCC(C)=N/O[Si](O/N=C(C)/CC)(C)O/N=C(CC)/C
Note:


Chemical Name: Acetamide, N-[3-[bis[2-(acetyloxy)ethyl]amino]-4-methoxyphenyl]-
IUPAC Name: [(5-acetamido-2-methoxyphenyl)imino]diethane-2,1-diyl diacetate
CAS RN: 23128-51-0
Description: single chemical compound
STRUCTURE Formula: C17H24N2O6
Molecular Weight: 352.3823
SMILES: O=C(C)NC1=CC(N(CCOC(C)=O)CCOC(C)=O)=C(OC)C=C1
Note:


Chemical Name: 1-Hexanol, aluminum salt
IUPAC Name: aluminum trihexan-1-olate
CAS RN: 23275-26-5
Description: single chemical compound
STRUCTURE Formula: C18H39AlO3
Molecular Weight: 330.482
SMILES: [O-]CCCCCC.[O-]CCCCCC.[O-]CCCCCC.[Al+3]
Note: parent [111-27-3]


Chemical Name: Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt
IUPAC Name: sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate
CAS RN: 23386-52-9
Description: single chemical compound
STRUCTURE Formula: C16H25NaO7S
Molecular Weight: 384.4203
SMILES: O=C(OC1CCCCC1)C(S([O-])(=O)=O)CC(OC2CCCCC2)=O.[Na+]
Note:


1 comment:

  1. More than 300 different organizations from at least 40 countries worldwide have used Alfa Chemistry's products and services since its inception. disodium 2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]azo]naphthalene-1-sulphonate

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