Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45088
Common Name:	Carbendazim
Systematic Name:	methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
RefMet Name:	Carbendazim
Synonyms:	[PubChem Synonyms]
Exact Mass:	191.0695 (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:	C9H9N3O2
InChIKey:	TWFZGCMQGLPBSX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	2-benzimidazolylcarbamic acid esters [C0004711]
ClassyFire direct parent:	2-benzimidazolylcarbamic acid esters [C0004711]
MoNA MS spectra:	View MS spectra
SMILES:	COC(=O)Nc1[nH]c2ccccc2n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	25429
HMDB ID:	HMDB0031769
KEGG ID:	C10897
Chemspider ID:	23741
EPA CompTox DB:	DTXCID004729
Plant Metabolite Hub(Pmhub):	MS000002243

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