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: | 1596 | |
|---|---|---|
| Name: | 3-[(2S)-1-methylpyrrolidin-2-yl]-1-{[({3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl}oxy)sulfonyl]oxy}pyridin-1-ium | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Nicotine sulfate The representation of charges was fixed | |
| Labels: | ||
| CAS: | 65-30-5 | |
| InChi Code: | InChI=1S/C20H28N4O4S/c1-21-11-5-9-19(21)17-7-3-13-23(15-17)27-29(25,26)28-24-14-4-8-18(16-24)20-10-6-12-22(20)2/h3-4,7-8,13-16,19-20H,5-6,9-12H2,1-2H3/q+2/t19-,20+ |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.49 |
experimental value |
| 3.3796 |
Tab2.Model_1: P. promelas LC50 (Training set) |