Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56651
Common Name:	4-acetamidobenzoic acid
Systematic Name:	4-acetamidobenzoic acid
RefMet Name:	4-Acetamidobenzoic acid
Synonyms:	4-(Acetylamino)benzoic acid; 4-Acetylaminobenzoic acid; 4-Carboxyacetanilide; N-Acetyl-PABA; N-Acetyl-p-aminobenzoic acid; PARA ACETAMIDO BENZOIC ACID; p-Acetamidobenzoic acid; p-Acetoaminobenzoic acid; p-Acetylaminobenzoic acid [PubChem Synonyms]
Exact Mass:	179.0582 (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:	C9H9NO3
InChIKey:	QCXJEYYXVJIFCE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Acylaminobenzoic acid and derivatives [C0004361]
SMILES:	CC(=O)Nc1ccc(cc1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	19266
CHEBI ID:	46171
HMDB ID:	HMDB0246328
Plant Metabolite Hub(Pmhub):	MS000001281

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