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: | 343 | |
|---|---|---|
| Name: | 2-[bis(4-hydroxyphenyl)methyl]benzoic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenolphthalin | |
| Labels: | ||
| CAS: | 81-90-3 | |
| InChi Code: | InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24) |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.67 |
experimental value |
| -0.5759 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5022439 | US EPA CompTox Dashboard |