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: | 269 | |
|---|---|---|
| Name: | 4-[(1S)-2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Monohydroxymethoxychlor | |
| Labels: | ||
| CAS: | 28463-03-8 | |
| InChi Code: | InChI=1S/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3/t14-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.89 |
experimental value |
| -0.5039 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |