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: | 1138 | |
|---|---|---|
| Name: | hexachlorobuta-1,3-diene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Hexachloro-1,3-butadiene | |
| Labels: | ||
| CAS: | 87-68-3 | |
| InChi Code: | InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.46 |
experimental value |
| 5.0379 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 2.070825461 |
experimental value |
| 1.0554 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7020683 | US EPA CompTox Dashboard |