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:329
Name:3,3',5,5'-tetrachloro-[1,1'-biphenyl]-4,4'-diol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol
Labels:
CAS:13049-13-3
InChi Code:InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H

Properties

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

ValueSource or prediction
-3.25

experimental value

-1.5082

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