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: | 219 | |
|---|---|---|
| Name: | 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diethylstilbestrol | |
| Labels: | ||
| CAS: | 56-53-1 | |
| InChi Code: | InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.14 |
experimental value |
| 4.2432 |
Tab2.Model_2: logKoc (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 0.6989 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |