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: | 1950 | |
|---|---|---|
| Name: | 1-chloro-2-nitro-4-(trifluoromethyl)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-CHLORO-3-NITROBENZOTRIFLUORIDE The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 121-17-5 | |
| InChi Code: | InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 2.322 |
experimental value |
| 2.6363 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2024799 | US EPA CompTox Dashboard |