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: | 1715 | |
|---|---|---|
| Name: | 2-methylbenzonitrile | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: o-Tolunitrile | |
| Labels: | ||
| CAS: | 529-19-1 | |
| InChi Code: | InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.42 |
experimental value |
| 3.5925 |
Tab2.Model_1: P. promelas LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6022050 | US EPA CompTox Dashboard |