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: | 3-OHBaP | |
|---|---|---|
| Name: | 3-hydroxybenzo[a]pyrene | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H |
Properties
logRBA: Relative binding affinity to hERa i
| Value | Source or prediction |
|---|---|
| -0.405 |
experimental value |
| -0.682 |
PLS: Model for polycyclic aromatic hydrocarbons (Training set) |