10967/187 - QDB Compounds

QsarDB Repository

Li, F.; Wu, H.; Li, L.; Li, X.; Zhao, J.; Peijnenburg, W. J. G. M. Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor. Ecotoxicology and Environmental Safety 2012, 80, 273 - 279.

Compound

ID:13-OHBgCh
Name:13-hydroxybenzo[g]chrysene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C22H14O/c23-15-11-9-14-10-12-20-18-7-2-1-5-16(18)17-6-3-4-8-19(17)22(20)21(14)13-15/h1-13,23H

Properties

logRBA: Relative binding affinity to hERa i

ValueSource or prediction
-0.87

experimental value

-0.926

PLS: Model for polycyclic aromatic hydrocarbons (Training set)