Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54989
Common Name:	Bendiocarb
Systematic Name:	2,2-dimethyl-1,3-benzodioxol-4-yl methylcarbamate
RefMet Name:	Bendiocarb
Synonyms:	2,2-Dimethyl-1,3-benzodioxol-4-ol methylcarbamate; 2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole; 2,3-Isopropylidenedioxyphenyl methylcarbamate; Bendiocarb [PubChem Synonyms]
Exact Mass:	223.0845 (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:	C11H13NO4
InChIKey:	XEGGRYVFLWGFHI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC1(C)Oc2cccc(c2O1)OC(=O)NC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2314
CHEBI ID:	34556
HMDB ID:	HMDB0248947
KEGG ID:	C14433
EPA CompTox DB:	DTXCID7012327
Plant Metabolite Hub(Pmhub):	MS000002184

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