Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37895
Common Name:	Acetaminophen
Systematic Name:	N-(4-hydroxyphenyl)acetamide
RefMet Name:	Acetaminophen
Synonyms:	[PubChem Synonyms]
Exact Mass:	151.0633 (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:	C8H9NO2
InChIKey:	RZVAJINKPMORJF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Acetanilides [C0001846]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)Nc1ccc(cc1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1983
CHEBI ID:	46195
HMDB ID:	HMDB0001859
KEGG ID:	C06804
Chemspider ID:	1906
METLIN ID:	6353
MetaCyc ID:	CPD-7669
EPA CompTox DB:	DTXCID606
Plant Metabolite Hub(Pmhub):	MS000000257

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