Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67772
Common Name:	Bensulfuron methyl
Systematic Name:	methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
Synonyms:	BENSULFURON-METHYL; Londax; Methyl bensulfuron; Bensulfuron methyl ester [PubChem Synonyms]
Exact Mass:	410.0896 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H18N4O7S
InChIKey:	XMQFTWRPUQYINF-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Sulfonylureas [C0000490]
ClassyFire direct parent:	Pyrimidinyl-2-sulfonylureas [C0004705]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	54960
HMDB ID:	HMDB0248961
KEGG ID:	C10937
Plant Metabolite Hub(Pmhub):	MS000001411

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y