10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:244
Name:4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Dihydroxymethoxychlor olefin
Labels:
CAS:14868-03-2
InChi Code:InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

ValueSource or prediction
0.42

experimental value

-0.6901

Tab2.Model_4: EDC estrogen receptor binding (Training set)