Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45086
Common Name:	Benomyl
Systematic Name:	methyl N-[1-(butylcarbamoyl)-1H-1,3-benzodiazol-2-yl]carbamate
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.1379 (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:	C14H18N4O3
InChIKey:	RIOXQFHNBCKOKP-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:	CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	28780
CHEBI ID:	3015
HMDB ID:	HMDB0031767
KEGG ID:	C10896
Chemspider ID:	26771
EPA CompTox DB:	DTXCID103900
Plant Metabolite Hub(Pmhub):	MS000022008

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