Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67766
Common Name:	SULFOMETURON METHYL
Systematic Name:	methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
RefMet Name:	Sulfometuron methyl
Synonyms:	sulfometuron-methyl; OUST; DPX-T5648; Caswell No. 561D [PubChem Synonyms]
Exact Mass:	364.0841 (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:	C15H16N4O5S
InChIKey:	ZDXMLEQEMNLCQG-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Sulfonylureas [C0000490]
ClassyFire direct parent:	Pyrimidinyl-2-sulfonylureas [C0004705]
SMILES:	Cc1cc(C)nc(n1)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52997
CHEBI ID:	9348
HMDB ID:	HMDB0258595
KEGG ID:	C10955
Plant Metabolite Hub(Pmhub):	MS000022031

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	306.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	127.35 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	2.47
Molar Refractivity:	88.67
Fraction sp3 Carbons:	0.20
sp3 Carbons:	3

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