Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42917
Common Name:	Diclofenac
Systematic Name:	2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
RefMet Name:	Diclofenac
Synonyms:	[PubChem Synonyms]
Exact Mass:	295.0167 (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:	C14H11Cl2NO2
InChIKey:	DCOPUUMXTXDBNB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)CC(=O)O)Nc1c(cccc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3033
CHEBI ID:	4507
HMDB ID:	HMDB0014724
KEGG ID:	C01690
Chemspider ID:	2925
EPA CompTox DB:	DTXCID802923
Plant Metabolite Hub(Pmhub):	MS000000569

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