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: | 1182 | |
|---|---|---|
| Name: | 4-nonylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Nonylphenol | |
| Labels: | ||
| CAS: | 104-40-5 | |
| InChi Code: | InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.2 |
experimental value |
| 6.4629 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.232507869 |
experimental value |
| -0.2022 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5033836 | US EPA CompTox Dashboard |