Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53155
Common Name:	Enflurane
Systematic Name:	2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
RefMet Name:	Enflurane
Synonyms:	2-chloro-1,1,2-trifluoroethyl difluoromethyl ether; Alyrane; Efrane; Enflurane; Ethrane; Methylflurether [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:	JPGQOUSTVILISH-UHFFFAOYSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Organofluorides
ClassyFire subclass:	Organofluorides
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C(C(F)(F)OC(F)F)(Cl)F
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3226
CHEBI ID:	4792
HMDB ID:	HMDB0014373
EPA CompTox DB:	DTXCID30562
Plant Metabolite Hub(Pmhub):	MS000019568

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.