Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201490
Common Name:	3,5-Dichloro-2,6-dihydroxybenzoic acid
Systematic Name:	3,5-dichloro-2,6-dihydroxy-benzoic acid
RefMet Name:	3,5-Dichloro-2,6-dihydroxybenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.9487 (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:	C7H4Cl2O4
InChIKey:	KLXACYSQYFWVLM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzoic acids and derivatives
ClassyFire direct parent:	Dichlorobenzoic acids
SMILES:	c1c(c(c(c(c1Cl)O)C(=O)O)O)Cl
Studies:	Available studies (via RefMet name)

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PubChem CID:	24721632
HMDB ID:	HMDB0242164

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