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: | 35 | |
|---|---|---|
| Name: | 3-methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulfonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Thiencarbazone-methyl | |
| Labels: | ||
| CAS: | 317815-83-1 | |
| InChi Code: | InChI=1S/C12H14N4O7S2/c1-6-8(7(5-24-6)9(17)22-3)25(20,21)14-10(18)16-12(19)15(2)11(13-16)23-4/h5H,1-4H3,(H,14,18) |
Properties
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 2.9168 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |