Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68749
Common Name:	6-Chlorohydroxyquinol
Systematic Name:	6-chlorobenzene-1,2,4-triol
RefMet Name:	6-Chlorohydroxyquinol
Synonyms:	6-Chlorobenzene-1,2,4-triol; 1,2,4-Benzenetriol, 6-chloro-; ACMC-20n5wk; AC1L9ABM [PubChem Synonyms]
Exact Mass:	159.9927 (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:	C6H5ClO3
InChIKey:	GVZRJQSQNLOFNR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Benzenetriols and derivatives [C0001310]
ClassyFire direct parent:	Hydroxyquinols and derivatives [C0000380]
SMILES:	c1c(cc(c(c1Cl)O)O)O
Studies:	Available studies (via RefMet name)

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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