Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53699
Common Name:	2,6-dibromohydroquinone
Systematic Name:	2,6-dibromobenzene-1,4-diol
RefMet Name:	2,6-Dibromohydroquinone
Synonyms:	2,6-dibromohydroquinone [PubChem Synonyms]
Exact Mass:	265.8578 (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:	C6H4Br2O2
InChIKey:	IELUPRVYGHTVHQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1,4-dihydroxy-2-halobenzenoids [C0004695]
ClassyFire direct parent:	1,4-dihydroxy-2-halobenzenoids [C0004695]
SMILES:	c1c(cc(c(c1Br)O)Br)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76852
CHEBI ID:	19390
Marine Natural Products DB:	CMNPD1733
Plant Metabolite Hub(Pmhub):	MS000025006

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