Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43139
Common Name:	Diflunisal
Systematic Name:	5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
RefMet Name:	Diflunisal
Synonyms:	[PubChem Synonyms]
Exact Mass:	250.0442 (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:	C13H8F2O3
InChIKey:	HUPFGZXOMWLGNK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Biphenyls and derivatives [C0000041]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1c1ccc(cc1F)F)C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3059
CHEBI ID:	39669
HMDB ID:	HMDB0014999
KEGG ID:	C01691
Chemspider ID:	2951
EPA CompTox DB:	DTXCID702932
Plant Metabolite Hub(Pmhub):	MS000004593

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