Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201138
Common Name:	Ethoxyquin
Systematic Name:	6-ethoxy-2,2,4-trimethyl-1H-quinoline
RefMet Name:	Ethoxyquin
Synonyms:	Ethoxyquine; Santoquin [PubChem Synonyms]
Exact Mass:	217.1467 (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:	C14H19NO
InChIKey:	DECIPOUIJURFOJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Quinolones and derivatives
ClassyFire direct parent:	Hydroquinolones
MoNA MS spectra:	View MS spectra
SMILES:	CCOc1ccc2c(c1)C(=CC(C)(C)N2)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3293
CHEBI ID:	77323
HMDB ID:	HMDB0039531
Chemspider ID:	3177
Plant Metabolite Hub(Pmhub):	MS000002600

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