Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67996
Common Name:	Rimsulfuron
Systematic Name:	1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea
RefMet Name:	Rimsulfuron
Synonyms:	Matrix; Tarot; Titus; Rimsulfuron [ANSI] [PubChem Synonyms]
Exact Mass:	431.0569 (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:	C14H17N5O7S2
InChIKey:	MEFOUWRMVYJCQC-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:	CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91779
CHEBI ID:	8866
KEGG ID:	C10952
EPA CompTox DB:	DTXCID9012642
Plant Metabolite Hub(Pmhub):	MS000000765

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