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:	574
	Name:	2-methyl-4,6-dinitrophenol
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 4,6-Dinitro-o-cresol The representation of nitro groups was fixed
	Labels:
	CAS:	534-52-1
	InChi Code:	InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

Properties

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

Value	Source or prediction
5.06	experimental value
4.6357	Tab2.Model_1: P. promelas LC50 (Training set)

M3.GHLI: Global half-life index i

Value	Source or prediction
0.36039	experimental value
-0.802	Tab2.Model_3: Global half-life index (Training set)

Links to External Resources

Link	Resource description
DTXSID1022053	US EPA CompTox Dashboard