Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53234
Common Name:	Isoflurane
Systematic Name:	2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane
Synonyms:	1-chloro-2,2,2-trifluoroethyl difluoromethyl ether; Isoflurane [PubChem Synonyms]
Exact Mass:	183.9714 (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:	C3H2ClF5O
InChIKey:	PIWKPBJCKXDKJR-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds [C0000267]
ClassyFire class:	Organofluorides [C0001517]
ClassyFire subclass:	Organofluorides [C0001517]
ClassyFire direct parent:	Aliphatic acyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C(C(F)(F)F)(Cl)OC(F)F
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3763
CHEBI ID:	6015
HMDB ID:	HMDB0014891
EPA CompTox DB:	DTXCID30752
Plant Metabolite Hub(Pmhub):	MS000019570

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