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:	96
	Name:	methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Mesosulfuron-methyl
	Labels:
	CAS:	208465-21-8
	InChi Code:	InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)

Properties

M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

Value	Source or prediction
3.7	experimental value
3.9215	Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)

M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]

Value	Source or prediction
3.7	experimental value
4.0162	Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)