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: | 1171 | |
|---|---|---|
| Name: | 1-methyl-3-nitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Nitrotoluene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 99-08-1 | |
| InChi Code: | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.73 |
experimental value |
| 4.0359 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.794174539 |
experimental value |
| -0.6736 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021831 | US EPA CompTox Dashboard |