Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55924
Common Name:	Hexafluorobenzene
Systematic Name:	hexafluorobenzene
Synonyms:	1,2,3,4,5,6-hexafluorobenzene; Hexafluorbenzol; perfluorobenzene [PubChem Synonyms]
Exact Mass:	185.9904 (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:	C6F6
InChIKey:	ZQBFAOFFOQMSGJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Fluorobenzenes [C0001100]
SMILES:	c1(c(c(c(c(c1F)F)F)F)F)F
Studies:	-

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External database links:

PubChem CID:	9805
CHEBI ID:	38589
HMDB ID:	HMDB0253133
EPA CompTox DB:	DTXCID3023924

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