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: | 261 | |
|---|---|---|
| Name: | 4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: HPTE | |
| Labels: | ||
| CAS: | 2971-36-0 | |
| InChi Code: | InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.6 |
experimental value |
| -0.8437 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |