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
ClassyFire class:	Phenols
ClassyFire subclass:	Benzenetriols and derivatives
ClassyFire direct parent:	Hydroxyquinols and derivatives
SMILES:	c1c(cc(c(c1Cl)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440980
CHEBI ID:	2177
KEGG ID:	C06328
MetaCyc ID:	6-CHQ
EPA CompTox DB:	DTXCID60282643
Plant Metabolite Hub(Pmhub):	MS000019091

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.