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: | 155 | |
|---|---|---|
| Name: | methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)methyl]benzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bensulfuron-methyl | |
| Labels: | ||
| CAS: | 83055-99-6 | |
| InChi Code: | InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22) |
Properties
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.79 |
experimental value |
| 3.8635 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |