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: | 285 | |
|---|---|---|
| Name: | (2R)-2-ethylhexyl 4-hydroxybenzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-Ethylhexyl-4-hydroxybenzoate | |
| Labels: | ||
| CAS: | 5153-25-3 | |
| InChi Code: | InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3/t12-/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -1.74 |
experimental value |
| -1.4186 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |