Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67930
Common Name:	Thifensulfuron-methyl
Systematic Name:	methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
Synonyms:	Harmony; Thifensulfuron methyl; Pinnacle; Refine; Thiameturon-methyl [PubChem Synonyms]
Exact Mass:	387.0307 (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:	C12H13N5O6S2
InChIKey:	AHTPATJNIAFOLR-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Sulfonylureas [C0000490]
ClassyFire direct parent:	S-triazinyl-2-sulfonylureas [C0004706]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC)nc(n1)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73674
HMDB ID:	HMDB0258993
KEGG ID:	C10957
Plant Metabolite Hub(Pmhub):	MS000000804

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	295.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	149.47 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	9
logP:	1.63
Molar Refractivity:	86.16
Fraction sp3 Carbons:	0.25
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