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: | 1601 | |
|---|---|---|
| Name: | 3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2'-Methylenebis(3,4,6-trichlorophenol) | |
| Labels: | ||
| CAS: | 70-30-4 | |
| InChi Code: | InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 7.29 |
experimental value |
| 8.0258 |
Tab2.Model_1: P. promelas LC50 (Training set) |