Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201496
Common Name:	3-Bromo-5-chloro-2,6-dihydroxybenzoic acid
Systematic Name:	3-bromo-5-chloro-2,6-dihydroxy-benzoic acid
RefMet Name:	3-Bromo-5-chloro-2,6-dihydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	265.8981 (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:	C7H4BrClO4
InChIKey:	AJSVSHDVMDXRFN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Salicylic acids
SMILES:	c1c(c(c(c(c1Cl)O)C(=O)O)O)Br
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	134581543
HMDB ID:	HMDB0242162

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