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: | 227 | |
|---|---|---|
| Name: | 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dienestrol | |
| Labels: | ||
| CAS: | 84-17-3 | |
| InChi Code: | InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.57 |
experimental value |
| 0.7148 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |