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:	375
	Name:	methyl 4-nitrobenzoate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Methyl p-nitrobenzoate The representation of nitro groups was fixed
	Labels:
	CAS:	619-50-1
	InChi Code:	InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

Properties

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

Value	Source or prediction
3.88	experimental value
3.9965	Tab2.Model_1: P. promelas LC50 (Training set)

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

Value	Source or prediction
0.89	experimental value
0.9019	Tab2.Model_6: Esters P. promelas LC50 (Training set)

Links to External Resources

Link	Resource description
DTXSID3022085	US EPA CompTox Dashboard