Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43765
Common Name:	4-Ethylphenol
Systematic Name:	4-ethylphenol
RefMet Name:	4-Ethylphenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	122.0732 (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:	C8H10O
InChIKey:	HXDOZKJGKXYMEW-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:	1-hydroxy-2-unsubstituted benzenoids [C0004646]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31242
CHEBI ID:	49584
HMDB ID:	HMDB0029306
KEGG ID:	C13637
Chemspider ID:	28982
BMRB ID:	bmse000681
MetaCyc ID:	CPD-10596
NP-MRD ID(NMR):	NP0000801
EPA CompTox DB:	DTXCID801977
Plant Metabolite Hub(Pmhub):	MS000000208

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