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: | 469 | |
|---|---|---|
| Name: | 1-methyl-4-nitrobenzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Nitrotoluene The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 99-99-0 | |
| InChi Code: | InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 |
Properties
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.44468 |
experimental value |
| -0.9554 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.009174539 |
experimental value |
| -0.6683 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M8.logTA100: The mutagenicity potency in TA100 (without the S9 activation system) as log(TA100)
| Value | Source or prediction |
|---|---|
| -2.1 |
experimental value |
| -1.2245 |
Tab2.Model_8: NitroPAH TA100 without S9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023792 | US EPA CompTox Dashboard |