Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50742
Common Name:	Dibenzo[1,4]dioxine-2,3-dione
Systematic Name:	oxanthrene-2,3-dione
Synonyms:	Diphenylene dioxide 2,3-quinone; dibenzo[1,4]dioxin-2,3-dione; dibenzo[b,e][1,4]dioxine-2,3-dione [PubChem Synonyms]
Exact Mass:	214.0266 (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:	C12H6O4
InChIKey:	OEZWQQMRIGCJRU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
SMILES:	c1ccc2c(c1)oc1cc(=O)c(=O)cc1o2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	192833
CHEBI ID:	17036
MetaCyc ID:	CPD-324
Plant Metabolite Hub(Pmhub):	MS000018108

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