Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67489
Common Name:	Propanil
Systematic Name:	N-(3,4-dichlorophenyl)propanamide
RefMet Name:	Propanil
Synonyms:	Propanide; N-(3,4-Dichlorophenyl)propanamide; Grascide; Propanex; Propanid [PubChem Synonyms]
Exact Mass:	217.0061 (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:	C9H9Cl2NO
InChIKey:	LFULEKSKNZEWOE-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Anilides [C0000285]
ClassyFire direct parent:	Anilides [C0000285]
MoNA MS spectra:	View MS spectra
SMILES:	CCC(=O)Nc1ccc(c(c1)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4933
HMDB ID:	HMDB0256817
KEGG ID:	C14229
EPA CompTox DB:	DTXCID102111
Plant Metabolite Hub(Pmhub):	MS000002266

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