10967/213 - QDB Compounds

QsarDB Repository

Saliner, A. G.; Netzeva, T. I.; Worth, A. P. Prediction of estrogenicity: validation of a classification model. SAR QSAR Environ. Res. 2006, 17, 195–223.

460 compounds | Property ER_activity: Estrogenic activity

IDNameER_activityDetails
t_117β-EstradiolActiveView
t_24,4'-Diethylethylene bisphenol iActiveView
t_34,4'-CyclohexylidenebisphenolActiveView
t_44,4'-ThiodiphenolActiveView
t_5bis(4-Hydroxyphenyl)methaneActiveView
t_64,4'-EthylidenebisphenolActiveView
t_7Bisphenol AActiveView
t_84,4'-(1,3-Adamantanediyl)bisphenolActiveView
t_94,4'-DihydroxybenzophenoneActiveView
t_10Bis(4-Hydroxyphenyl)sulphoneActiveView
t_111,1,1-tris(4-Hydroxyphenyl)ethaneActiveView
t_124,4'-DimethoxybiphenylInactiveView
t_134,4'-DipyridylInactiveView
t_142,4-DihydroxybenzophenoneActiveView
t_152,2',4,4'-Tetrahydroxyl benzophenoneActiveView
t_164-Chloro-4'-hydroxy benzophenoneActiveView
t_173-HydroxybenzophenoneActiveView
t_184-HydroxybenzophenoneActiveView
t_192,3,4-TrihydroxybenzophenoneActiveView
t_202,4,4'-TrihydroxybenzophenoneActiveView
t_212,2'-DihydroxybenzophenoneInactiveView
t_224,4'-DichlorobenzophenoneInactiveView
t_232-HydroxybenzophenoneInactiveView
t_244-MethoxybenzophenoneInactiveView
t_254-ChlorobenzophenoneInactiveView
t_264-MethylbenzophenoneInactiveView
t_274-NitrobenzophenoneInactiveView
t_28BenzophenoneInactiveView
t_29Genistein iActiveView
t_30Biochanin A iActiveView
t_31Naringenin iActiveView
t_32Morin iActiveView
t_33Daidzein iActiveView
t_34Phloretin iActiveView
t_354'-HydroxychalconeActiveView
t_36Galangin iInactiveView
t_37Baicalein iInactiveView
t_38Chrysin iInactiveView
t_39FlavoneInactiveView
t_40FlavanoneInactiveView
t_41trans-ChalconeInactiveView
t_422',4',6'-Trichloro-4-biphenylolActiveView
t_432',3',4',5'-Tetrachloro-4-biphenylolActiveView
t_442',5'-Dichloro-4-biphenylolActiveView
t_454'-Chloro-4-biphenylolActiveView
t_462',3',4',5'-Tetrachloro-3-biphenylolActiveView
t_472,2',5'-Trichloro-4-biphenylolActiveView
t_482',5'-Dichloro-3-biphenylolActiveView
t_494,4'-BiphenyldiolActiveView
t_504-(1-Hydroxyethyl)biphenylActiveView
t_513-HydroxybiphenylActiveView
t_524-HydroxybiphenylActiveView
t_534-(2-Hydroxypropyl)biphenyl iActiveView
t_544-BiphenylmethanolActiveView
t_553-Chloro-4-biphenylolActiveView
t_562-Chloro-4-biphenylolActiveView
t_572-HydroxybiphenylActiveView
t_584-MethoxybiphenylActiveView
t_592',5'-Dichloro-2-biphenylolActiveView
t_603,4',5-Trichloro-4-biphenylolInactiveView
t_613,3',5,5'-Tetrachloro-4,4'-biphenyldiolInactiveView
t_62BiphenylInactiveView
t_634-(1-Adamantyl)phenolActiveView
t_644-(4-Bromophenyl)phenolActiveView
t_65Ethyl 4'-hydroxy-4-biphenyl carboxylateActiveView
t_66Benzyl-4-hydroxybenzoateActiveView
t_67Isoamyl-4-hydroxybenzoateActiveView
t_682-Ethylhexyl 4-hydroxybenzoateActiveView
t_694-CyclohexylphenolActiveView
t_70Nonyl-4-hydroxybenzoateActiveView
t_714-(tert-Octyl)phenolActiveView
t_72Phenyl-4-hydroxybenzoateActiveView
t_734-PhenoxyphenolActiveView
t_74N-(4-Hydroxyphenyl)-2-naphthylamineActiveView
t_754-(Benzyloxy)phenolActiveView
t_764'-HydroxyoctanophenoneActiveView
t_77Benzyl 4-hydroxyphenyl ketoneActiveView
t_784-HexanoylresorcinolActiveView
t_794-HeptyloxyphenolActiveView
t_804-OctylphenolActiveView
t_81Resorcinol monobenzoateActiveView
t_82Butyl-4-hydroxybenzoateActiveView
t_834-HydroxydiphenylmethaneActiveView
t_842-HydroxydiphenylmethaneActiveView
t_854-Cyclopentyl phenolActiveView
t_864-HexyloxyphenolActiveView
t_873-HydroxydiphenylamineActiveView
t_884-(tert-Pentyl)phenolActiveView
t_894-n-PentylphenolActiveView
t_904-PentyloxyphenolActiveView
t_914-ButoxyphenolActiveView
t_92N-benzyl-4-hydroxyanilineActiveView
t_93Ethyl-4-hydroxybenzoateActiveView
t_944-HydroxypropiophenoneActiveView
t_952-(4-Hydroxyphenyl)-5-pyrimidinolActiveView
t_964-PropoxyphenolActiveView
t_974-PropylphenolActiveView
t_982-(Benzyloxy)phenolActiveView
t_994-(Imidazol-1-yl)phenolActiveView
t_1004-(4-Hydroxyphenyl)-2-butanoneActiveView
t_1014-MethylphenolInactiveView
t_102PhenolInactiveView
t_1035-PentylresorcinolInactiveView
t_104Homovanillyl alcoholInactiveView
t_1051-(4-Hydroxyphenyl)-1H-tetrazole-5-thiolInactiveView
t_1062-PhenylhydroquinoneInactiveView
t_1071-Benzyl-4-hydroxypiperidineInactiveView
t_1084-PhenylpyridineInactiveView
t_1092-(4-Hydroxyphenyl)ethanolInactiveView
t_1102-(2-Hydroxyethyl)resorcinol iInactiveView
t_1111-Benzyl-3-pyrrolidinolInactiveView
t_112TolueneInactiveView
t_113ChlorobenzeneInactiveView
t_114Benzyl benzoateInactiveView
t_115Isoamyl benzoateInactiveView
t_116Methyl benzoateInactiveView
t_117BenzeneInactiveView
v_1Dibutyl adipateInactiveView
v_2Bis(2-Butoxyethyl) phthalateInactiveView
v_3Dimethyl phthalateInactiveView
v_4Di-n-pentyl phthalateInactiveView
v_5Di-iso-butyl adipateInactiveView
v_6Diethyl adipateInactiveView
v_7Di-iso-propyl adipateInactiveView
v_8Dicyclohexyl phthalateInactiveView
v_9Diethyl phthalateInactiveView
v_10Di-iso-butyl phthalateInactiveView
v_11Di-n-Butyl phthalateInactiveView
v_12Dibutyl phthalateInactiveView
v_13Di-n-hexyl phthalateInactiveView
v_144-ChloronitrobenzeneInactiveView
v_15Terephthalic acidInactiveView
v_16Ethyl benzeneInactiveView
v_17StyreneInactiveView
v_18BenzylalcoholInactiveView
v_19BenzaldehydeInactiveView
v_20N-methylanilineInactiveView
v_21PhenylhydrazineInactiveView
v_22DiphenylmethaneInactiveView
v_23trans-StilbeneInactiveView
v_24Dibenzyl etherInactiveView
v_25N-EthylanilineInactiveView
v_26n-Butyl benzeneInactiveView
v_271,4-DiethylbenzeneInactiveView
v_284-ChlorotolueneInactiveView
v_294-ChloroanilineInactiveView
v_301,3-DiphenylpropaneInactiveView
v_311,3,5-TrimethylbenzeneInactiveView
v_322-MethylpyridineInactiveView
v_33o-TolidineInactiveView
v_341,2,4-TrichlorobenzeneInactiveView
v_35N,N-DimethylanilineInactiveView
v_36DiphenylamineInactiveView
v_371,2-DiethylbenzeneInactiveView
v_38N-Phenyl-2-naphthylamineInactiveView
v_392-MercaptobenzothiazoleInactiveView
v_40Neopentyl glycol dimethacrylateInactiveView
v_41trans-1,2-DiphenylcyclobutaneInactiveView
v_42DiethylbenzeneInactiveView
v_431,2,3-TrimethylbenzeneInactiveView
v_441,2-DinitrobenzeneInactiveView
v_452,4-DichloroanilineInactiveView
v_46MenadioneInactiveView
v_472-EthyltolueneInactiveView
v_483-EthyltolueneInactiveView
v_49AnilineInactiveView
v_50cis-StilbeneInactiveView
v_514-ToluenesulfonamideInactiveView
v_52N-NitrosodiphenylamineInactiveView
v_531,2,3-TrichlorobenzeneInactiveView
v_541-Chloro-2-nitrobenzeneInactiveView
v_55N-Phenyl-1-naphthylamineInactiveView
v_56QuinolineInactiveView
v_574-Amino butylbenzoateInactiveView
v_581,2-DichlorobenzeneInactiveView
v_592-AminotolueneInactiveView
v_601,2,4-TrimethylbenzeneInactiveView
v_612,4-DiaminotolueneInactiveView
v_622,5-DichloroanilineInactiveView
v_631,2,4,5-TetramethylbenzeneInactiveView
v_641,2-EpoxyethylbenzeneInactiveView
v_651-Chloro-2,4-dinitrobenzeneInactiveView
v_662,4-DinitroanilineInactiveView
v_674-tert-Butylbenzoic acidInactiveView
v_68CumeneInactiveView
v_69α-MethylstyreneInactiveView
v_70NitrobenzeneInactiveView
v_714-NitrotolueneInactiveView
v_722,4-Diphenyl-1-buteneInactiveView
v_731,3,5-Triethyltoluene iInactiveView
v_744-iso-Propyl-3-methylphenolInactiveView
v_754-n-NonylphenolInactiveView
v_762,4-DimethylphenolInactiveView
v_77ResorcinolInactiveView
v_782,4,6-TribromophenolInactiveView
v_79CatecholInactiveView
v_804-HydroxybenzaldehydeInactiveView
v_81HydroquinoneInactiveView
v_82Bisphenol A diglycidyl etherInactiveView
v_834-n-HeptylphenolInactiveView
v_84Bisphenol A ethoxylateInactiveView
v_852,2'-Dihydroxybiphenyl iInactiveView
v_862,4-DinitrophenolInactiveView
v_873-NitrophenolInactiveView
v_882,5-DichlorophenolInactiveView
v_893-tert-ButylphenolInactiveView
v_903-AminophenolInactiveView
v_912,4-DibromophenolInactiveView
v_922,4,6-TrichlorophenolInactiveView
v_932-tert-ButylphenolInactiveView
v_942-NitrophenolInactiveView
v_952-sec-ButylphenolInactiveView
v_962-MethylphenolInactiveView
v_972,2-Bis(4-(2-hydroxy-3-methacryloxypropoxy)phenyl)propaneInactiveView
v_984-tert-Octylphenol polyethoxylate (5) iInactiveView
v_994-Nonylphenol polyethoxylate (5) iInactiveView
v_100Antimony(III) chlorideInactiveView
v_101Triphenyltin chlorideInactiveView
v_102Tributyltin (IV) chloride iInactiveView
v_103DicyclohexylamineInactiveView
v_104Diphenyl carbonateInactiveView
v_1051,2-DibromoethaneInactiveView
v_106CyclohexylamineInactiveView
v_107CyclohexanolInactiveView
v_108CyclohexanoneInactiveView
v_109Triethylene glycol dimethacrylateInactiveView
v_110Bis(2-chloroethyl) etherInactiveView
v_111n-Decyl alcoholInactiveView
v_1121-TridecanolInactiveView
v_113Tris(2-chloroethyl) phosphateInactiveView
v_114TriethylamineInactiveView
v_115ChlorodibromomethaneInactiveView
v_116Tributyl phosphateInactiveView
v_117TetrachloroethyleneInactiveView
v_118n-Butyl acrylateInactiveView
v_1191-NonanolInactiveView
v_120Sodium lauryl sulfateInactiveView
v_121Trimethylolpropane triacrylateInactiveView
v_122Diethoxyleneglycol dimethacrylateInactiveView
v_1232-Chloro-1,1,2-trifluoroethyl ethyl etherInactiveView
v_124Trimethylolpropane trimethacrylateInactiveView
v_125CamphorquinoneInactiveView
v_1261,3-DichloropropeneInactiveView
v_1271,1,1,2-TetrachloroethaneInactiveView
v_128Diethyl sulfateInactiveView
v_1291-ButanolInactiveView
v_130Didecyldimethylammonium chlorideInactiveView
v_131Urethane dimethacrylate iInactiveView
v_132BromoformInactiveView
v_133BromodichloromethaneInactiveView
v_134DicyclopentadieneInactiveView
v_135Tris(butoxyethyl) phosphateInactiveView
v_136IsophoroneInactiveView
v_1372-Methyl-1-propanolInactiveView
v_138Methyl methacrylateInactiveView
v_139Hexachloro-1,3-butadieneInactiveView
v_140Nonoxynol iodide iInactiveView
v_141Coumaric acid iInactiveView
v_1421,2,3-TrichloropropaneInactiveView
v_1431,3-Dichloro-2-propanolInactiveView
v_144Monoethoxyleneglycol dimethacrylateInactiveView
v_145Butylated hydroxytolueneInactiveView
v_146Butylated hydroxyanisole iInactiveView
v_147DexamethasoneInactiveView
v_148HydroxyflutamideInactiveView
v_149Benzoic acidInactiveView
v_1504-Hydroxybenzoic acidInactiveView
v_151Dodecylol polyethoxylate (3) iInactiveView
v_152Dodecylol polyethoxylate (5) iInactiveView
v_153PhIPInactiveView
v_154Ferulic acidInactiveView
v_1554-Aminobenzoic acidInactiveView
v_156GlyciteinInactiveView
v_157GlyciteinInactiveView
v_158HinokitiolInactiveView
v_159CarvacrolInactiveView
v_160TyramineInactiveView
v_161TestosteroneInactiveView
v_162TyrosineInactiveView
v_163Trp-P-2InactiveView
v_164MelQxInactiveView
v_165ThymolInactiveView
v_166AcetyleugenolInactiveView
v_167EugenolInactiveView
v_168IsoeugenolInactiveView
v_1692-AminoanthraquinoneInactiveView
v_170AnthraceneInactiveView
v_171PyreneInactiveView
v_1728-Hydroxy benzo[a]pyreneInactiveView
v_1739-HydroxyfluoreneInactiveView
v_1749-Hydroxy benzo[a]pyreneInactiveView
v_175Benzo[e]pyreneInactiveView
v_176Benzo[b]fluorantheneInactiveView
v_177Benzo[k]fluorantheneInactiveView
v_1785-Hydroxy benzo[a]pyreneInactiveView
v_1794-Hydroxy-4'-monochlorobiphenylInactiveView
v_1806-Hydroxy benzo[a]pyreneInactiveView
v_1814-Hydroxy benzo[a]pyreneInactiveView
v_1827-Hydroxy benzo[a]pyreneInactiveView
v_1831,6-DinitropyreneInactiveView
v_1841,8-dinitropyreneInactiveView
v_185Benzo[a]pyreneInactiveView
v_1861-Hydroxy pyreneInactiveView
v_1871-NitropyreneInactiveView
v_188Benz[a]anthraceneInactiveView
v_18910-Hydroxy benzo[a]pyreneInactiveView
v_19011-Hydroxy benzo[a]pyreneInactiveView
v_19112-Hydroxy benzo[a]pyreneInactiveView
v_1921,8-DimethylnaphthaleneInactiveView
v_1931,2-DimethylnaphthaleneInactiveView
v_1942,6-DimethylnaphthaleneInactiveView
v_1952-NitrofluoreneInactiveView
v_1962-AminoanthraceneInactiveView
v_1972-HydroxydibenzofuranInactiveView
v_1983-NitrofluorantheneInactiveView
v_1991-MethylnaphthaleneInactiveView
v_200NaphthaleneInactiveView
v_2014-Hydroxy-2',3,5,5'-tetrachlorobiphenylInactiveView
v_2027-Hydroxy-1,2,3,6,8-pentachlorodibenzofuranInactiveView
v_2033-Hydroxy-2,8-dichlorodibenzofuranInactiveView
v_2049-Hydroxy-2,6-dichlorodibenzofuranInactiveView
v_2056-Hydroxy-3,4-dichlorodibenzofuranInactiveView
v_2069-Hydroxy-3,4-dichlorodibenzofuranInactiveView
v_207XylylcarbInactiveView
v_208ChinomethionateInactiveView
v_209FenthoateInactiveView
v_210MancozebInactiveView
v_211ChloroprophamInactiveView
v_212SimetryneInactiveView
v_213Heptachlor epoxideInactiveView
v_214ChlorobensideInactiveView
v_215CarbendazimInactiveView
v_2161,4-DichlorobenzeneInactiveView
v_217PropoxurInactiveView
v_218benzoepinInactiveView
v_219FensulfothionInactiveView
v_220MalathionInactiveView
v_221FenitrothionInactiveView
v_222SimazineInactiveView
v_223ManebInactiveView
v_224KitazinInactiveView
v_225CaptanInactiveView
v_226ThiramInactiveView
v_227ZiramInactiveView
v_228PropazinInactiveView
v_229ThiabendazoleInactiveView
v_230CarbofuranInactiveView
v_231TrifluralinInactiveView
v_232AlachlorInactiveView
v_233MalaoxonInactiveView
v_234EdifenphosInactiveView
v_235NitrofenInactiveView
v_236ChlornitrofenInactiveView
v_237IsoxathionInactiveView
v_238ChlorothalonilInactiveView
v_239AtrazineInactiveView
v_240O-Ethyl O-(4-nitrophenyl) phenylphosphonothioateInactiveView
v_241MetribuzinInactiveView
v_242CyanazineInactiveView
v_243MolinateInactiveView
v_244TetrachlorovinphosInactiveView
v_245PhosaloneInactiveView
v_246Thiophanate-methylInactiveView
v_247PropyzamideInactiveView
v_248TriforineInactiveView
v_249TetrachlorophthalideInactiveView
v_250ThiobencarbInactiveView
v_251Primiphos-methylInactiveView
v_252AldrinInactiveView
v_253α-HexachlorocyclohexaneInactiveView
v_254ProcymidoneInactiveView
v_255LinuronInactiveView
v_256β-BenzoepinInactiveView
v_257DiazinonInactiveView
v_258DiflubenzuronInactiveView
v_259IprodioneInactiveView
v_2602-(1-methylpropyl)phenyl methylcarbamateInactiveView
v_261PendimethalinInactiveView
v_262MetamitronInactiveView
v_263BifenoxInactiveView
v_264TriadimefonInactiveView
v_265VinclozolinInactiveView
v_266IsoprothiolaneInactiveView
v_267ChlorobenzilateInactiveView
v_268PretilachlorInactiveView
v_269TriadimenolInactiveView
v_270FenthionInactiveView
v_271NeburonInactiveView
v_272Chlorpyrifos-methylInactiveView
v_273Ethyl parathionInactiveView
v_274DieldrinInactiveView
v_275γ-hexachlorocyclohexane iInactiveView
v_276DimepiperateInactiveView
v_277DichlorvosInactiveView
v_278CarbarylInactiveView
v_279CyhalothrinInactiveView
v_280Fluazifop-butylInactiveView
v_281PropanilInactiveView
v_282EndrinInactiveView
v_283MethoxychlorInactiveView
v_284MefenacetInactiveView
v_285BromobutideInactiveView
v_286HeptachlorInactiveView
v_287TefluthrinInactiveView
v_288ToxapheneInactiveView
v_289PentachloronitrobenzeneInactiveView
v_290EsprocarbInactiveView
v_291PentachlorophenolInactiveView
v_292FenopropInactiveView
v_2932,4,5-Trichlorophenoxyacetic acidInactiveView
v_2942,4-dichlorophenoxyacetic acidInactiveView
v_295MethidathionInactiveView
v_2962,4,5-TrichlorophenolInactiveView
v_297α-BenzoepinInactiveView
v_2981,2-Dibromo-3-chloropropaneInactiveView
v_299DicloranInactiveView
v_300Di-n-propyl phthalateActiveView
v_301Di-iso-propyl phthalateActiveView
v_302Benzyl butyl phthalateActiveView
v_303cis-1,2-DiphenylcyclobutaneActiveView
v_3044-BromophenolActiveView
v_3054-ChlorophenolActiveView
v_3062,4-DichlorophenolActiveView
v_3074-EthylphenolActiveView
v_3084-n-butylphenolActiveView
v_3094-n-HexylphenolActiveView
v_3104-Chloro-3-methylphenolActiveView
v_3112,2-Bis(4-hydroxy-3-methylphenyl)propaneActiveView
v_3124-(branched)-Nonylphenol iActiveView
v_3134-Chloro-3,5-xylenolActiveView
v_3143,4-DichlorophenolActiveView
v_3154-tert-ButylphenolActiveView
v_3164-sec-ButylphenolActiveView
v_3174-HydroxyacetophenoneActiveView
v_3184-tert-Octylphenol polyethoxylate (2) iActiveView
v_3192,2-Bis(4-hydroxyphenyl)butaneActiveView
v_3204-Nonylphenol polyethoxylate (2) iActiveView
v_321DiethylstilbestrolActiveView
v_32217α-EthynylestradiolActiveView
v_323β-estradiol-17-acetate iActiveView
v_324n-Propyl 4-hydroxybenzoateActiveView
v_325Methyl 4-hydroxybenzoateActiveView
v_326CoumestrolActiveView
v_327EstriolActiveView
v_328ApigeninActiveView
v_329DihydrotestosteroneActiveView
v_330EstroneActiveView
v_331EquolActiveView
v_33217α-EstradiolActiveView
v_3333-Hydroxy benzo[a]pyreneActiveView
v_3344-Hydroxy-2',4',6'-trichlorobiphenylActiveView
v_3352-Hydroxy benzo[a]pyreneActiveView
v_3368-Hydroxy-3,4,6-trichlorodibenzofuranActiveView
v_3372-HydroxyfluoreneActiveView
v_3387-Hydroxy-3,4-dichlorodibenzofuranActiveView
v_3398-Hydroxy-2,3,4-trichlorodibenzofuranActiveView
v_3408-Hydroxy-3,4-dichlorodibenzofuranActiveView
v_3413,8-Dihydroxy-2-chlorodibenzofuranActiveView
v_3428-Hydroxy-3-chlorodibenzofuranActiveView
v_3438-Hydroxy-2-chlorodibenzofuranActiveView

Bibliography

  1. Schultz, T. W.; Sinks, G. D.; Cronin, M. T. D. Structure-activity relationships for gene activation oestrogenicity: Evaluation of a diverse set of aromatic chemicals. Environ. Toxicol. 2002, 17, 14–23. http://dx.doi.org/10.1002/tox.10027

  2. Nishihara, T.; Nishikawa, J.-i.; Kanayama, T.; Dakeyama, F.; Saito, K.; Imagawa, M.; Takatori, S.; Kitagawa, Y.; Hori, S.; Utsumi, H. Estrogenic Activities of 517 Chemicals by Yeast Two-Hybrid Assay. J. Health Sci. 2000, 46, 282–298. http://dx.doi.org/10.1248/jhs.46.282