Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45257
Common Name:	2,4-Dibromophenol
Systematic Name:	2,4-dibromophenol
RefMet Name:	2,4-Dibromophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	249.8629 (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:	C6H4Br2O
InChIKey:	FAXWFCTVSHEODL-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Halophenols [C0002320]
ClassyFire direct parent:	P-bromophenols [C0002769]
Massbank MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1Br)Br)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12005
CHEBI ID:	34238
HMDB ID:	HMDB0032079
KEGG ID:	C14521
Chemspider ID:	11510
EPA CompTox DB:	DTXCID1030862
Plant Metabolite Hub(Pmhub):	MS000007736

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