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: | 325 | |
|---|---|---|
| Name: | 4,4-bis(4-hydroxyphenyl)pentanoic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diphenolic acid | |
| Labels: | ||
| CAS: | 126-00-1 | |
| InChi Code: | InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21) |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.13 |
experimental value |
| -1.2428 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0022436 | US EPA CompTox Dashboard |