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:	385
	Name:	methyl 4-chloro-2-nitrobenzoate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Methyl 4-chloro-2-nitrobenzoate The representation of nitro groups was fixed
	Labels:
	CAS:	42087-80-9
	InChi Code:	InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3

Properties

M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]

Value	Source or prediction
3.89	experimental value
4.4917	Tab2.Model_1: P. promelas LC50 (Training set)

M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]

Value	Source or prediction
0.9	experimental value
1.2389	Tab2.Model_6: Esters P. promelas LC50 (Training set)

Links to External Resources

Link	Resource description
DTXSID9022289	US EPA CompTox Dashboard