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: | 331 | |
|---|---|---|
| Name: | 4-(2-methylbutan-2-yl)phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Tert-pentylphenol | |
| Labels: | ||
| CAS: | 80-46-6 | |
| InChi Code: | InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 4.664 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.26 |
experimental value |
| -2.6519 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021771 | US EPA CompTox Dashboard |