Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67777
Common Name:	ZINC04099034
Systematic Name:	6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
Synonyms:	Difloxacin; Difloxacin [INN]; Difloxacin (INN) [PubChem Synonyms]
Exact Mass:	399.1394 (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:	C21H19F2N3O3
InChIKey:	NOCJXYPHIIZEHN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Phenylquinolines [C0002348]
ClassyFire direct parent:	Phenylquinolines [C0002348]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	56206
HMDB ID:	HMDB0251259
KEGG ID:	C11234
Plant Metabolite Hub(Pmhub):	MS000002083

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