Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54318
Common Name:	Octafluorocyclobutane
Systematic Name:	octafluorocyclobutane
RefMet Name:	Octafluorocyclobutane
Synonyms:	1,1,2,2,3,3,4,4-octafluorocyclobutane; Freon 318; Freon C 318; Freon C-318; perfluorocyclobutane [PubChem Synonyms]
Exact Mass:	199.9872 (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:	C4F8
InChIKey:	BCCOBQSFUDVTJQ-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Organofluorides [C0001517]
ClassyFire subclass:	Organofluorides [C0001517]
ClassyFire direct parent:	Aliphatic homomonocyclic compounds
SMILES:	C1(C(C(C1(F)F)(F)F)(F)F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8263
CHEBI ID:	31007
HMDB ID:	HMDB0031292
EPA CompTox DB:	DTXCID7021811

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