Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52722
Common Name:	4-chloroacetanilide
Systematic Name:	N-(4-chlorophenyl)acetamide
RefMet Name:	4-Chloroacetanilide
Synonyms:	4'-Chloroacetanilide; N-(4-Chloro-phenyl)-acetamide; N-(p-Chlorophenyl)acetamide; N-Acetyl-p-chloroaniline; p-Chloroacetanilide [PubChem Synonyms]
Exact Mass:	169.0294 (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:	C8H8ClNO
InChIKey:	GGUOCFNAWIODMF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	P-haloacetanilides [C0004719]
SMILES:	CC(=O)Nc1ccc(cc1)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10871
CHEBI ID:	116915
Plant Metabolite Hub(Pmhub):	MS000023757

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