Name: Metsulfuron
SKU: 79510-48-8

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Basic Information

Molecular Structure:
CAS No.:	79510-48-8
Name:	Metsulfuron
Article Data:	2

Formula:	C₁₃H₁₃N₅O₆S
Molecular Weight:	367.342
Synonyms:	Metsulfuron;
Density:	1.573 g/cm³
Melting Point:	158oC
Appearance:	white to pale yellow powder
PSA:	168.85000
LogP:	1.94190

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Specification

The Metsulfuron, with CAS registry number 79510-48-8, has the systematic name of 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoic acid. And its IUPAC name is the same one. Its classification codes are Agricultural Chemical and Herbicide. And the chemical formula of this chemical is C₁₃H₁₃N₅O₆S.

Physical properties of Metsulfuron: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -2.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 140.27 Å²; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 82.99 cm³; (15)Molar Volume: 233.4 cm³; (16)Polarizability: 32.9×10^-24cm³; (17)Surface Tension: 82.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
(2)InChI: InChI=1/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)
(3)InChIKey: UWHURBUBIHUHSU-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H13N5O6S/c1-7-14-11(17-13(15-7)24-2)16-12(21)18-25(22,23)9-6-4-3-5-8(9)10(19)20/h3-6H,1-2H3,(H,19,20)(H2,14,15,16,17,18,21)
(5)Std. InChIKey: UWHURBUBIHUHSU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
duck	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 591, 1991.
rabbit	LD50	skin	> 2gm/kg (2000mg/kg)	Pesticide Manual. Vol. 9, Pg. 591, 1991.
rat	LC50	inhalation	> 5gm/m³/4H (5000mg/m³)	Pesticide Manual. Vol. 9, Pg. 591, 1991.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 591, 1991.