Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38457
Common Name:	4,6-Dihydroxyquinoline
Systematic Name:	quinoline-4,6-diol
RefMet Name:	4,6-Dihydroxyquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	161.0477 (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:	C9H7NO2
InChIKey:	XFALURCRIGINGT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinolones and derivatives
ClassyFire direct parent:	Hydroxyquinolones
SMILES:	c1cc2c(cc1O)c(ccn2)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440738
CHEBI ID:	28799
HMDB ID:	HMDB0004077
KEGG ID:	C05639
Chemspider ID:	389609
EPA CompTox DB:	DTXCID30811843
Plant Metabolite Hub(Pmhub):	MS000018803

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