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: | 328 | |
|---|---|---|
| Name: | ethyl 4-hydroxybenzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethyl 4-hydroxybenzoate | |
| Labels: | ||
| CAS: | 120-47-8 | |
| InChi Code: | InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.21 |
experimental value |
| 1.8682 |
Tab2.Model_2: logKoc (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.22 |
experimental value |
| -3.7471 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9022528 | US EPA CompTox Dashboard |