Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	149330
Common Name:	Oxibendazole
Systematic Name:	methyl N-(6-propoxy-1H-1,3-benzodiazol-2-yl)carbamate
Synonyms:	5-Propoxy-2-benzimidazolecarbamic acid methyl ester; Methyl 5-n-propoxy-2-benzimidazole carbamate; Methyl 5-propoxy-2-benzimidazolecarbamate; Oxibendazole; Oxibendazolo; Oxibendazolum [PubChem Synonyms]
Exact Mass:	249.1113 (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:	C12H15N3O3
InChIKey:	RAOCRURYZCVHMG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzimidazoles [C0000294]
ClassyFire subclass:	2-benzimidazolylcarbamic acid esters [C0004711]
Massbank MS spectra:	View MS spectra
SMILES:	CCCOc1ccc2c(c1)[nH]c(n2)NC(=O)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4622
HMDB ID:	HMDB0255983
Drugbank ID:	DB04910
Plant Metabolite Hub(Pmhub):	MS000003412

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