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:	902
	Name:	1,3,5-trichloro-2-(4-nitrophenoxy)benzene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlornitrofen The representation of nitro groups was fixed
	Labels:
	CAS:	1836-77-7
	InChi Code:	InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H

Properties

M2.logKoc: Soil sorption coefficient as log(Koc) i

Value	Source or prediction
3.9	experimental value
4.0686	Tab2.Model_2: logKoc (Training set)

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
0.750825461	experimental value
1.0134	Tab2.Model_5: Metab. biotransf. fish (Training set)

Links to External Resources

Link	Resource description
DTXSID0041775	US EPA CompTox Dashboard