Electrostatic potential surface for M094
This anaesthetic has more than one structural configuration. An example low energy conformer is shown.
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Surface view shows the electrostatic potential of the conformer mapped onto the solvent excluded surface, based on a probe of radius 1.4Å. Regions of negative potential are shown in red, positive in blue.
 
Structure Details
Structural Formula CHF2-O-CF2-C•HClF
Molecular Formula C3H2ClF5O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M094
CAS Number 13838-16-9
ChEMBL (External Link) CHEMBL1257
ChEBI (External Link) CHEBI:4792
Drug Bank (External Link) DB00228
ChemSpider (External Link) 3113
PubChem (External Link) 3226
Chemicalize.org (External Link) CAS No 13838-16-9
SMILES String C(OC(C(Cl)F)(F)F)(F)F
Molecular Weight (g.mol-1) 184.493
IUPAC Name2-Chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane
SynonymsEthrane, Alyrane, Efrane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.022Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Mouse (atm)0.0219 ± 0.0008 (n=23)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Immobility: MAC Dog (atm)0.022Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Human (atm)0.0168Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Righting Reflex: Mouse ED50 (atm)0.0123 ± 0.0003 (n=27)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.738
Olive Oil / Gas Partition Coeff. at 37°C103 ± 4 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Octanol / Gas Partition Coeff. at 37°C122 ± 2 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Blood / Gas Partition Coeff. at 37°C1.9Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Benzene / Gas Partition Coeff. at 37°C354 ± 6 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Intralipid / Gas Partition Coeff. at 37°C22.7 ± 0.4 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Lecithin / Gas Partition Coeff. at 37°C47.9 ± 1.9 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Water / Gas Partition Coeff. at 37°C0.78Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Vapour Pressure at 20°C (atm)0.23
Calculated Molecular Properties
van der Waals Volume 109 Å3 
van der Waals Surface Area 150 Å2 
Solvent Accessible Volume 406 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 290 Å2(based on a 1.4Å probe)
All values are mean ± SD, except data labelled with † which are mean ± SEM. Use of this web site assumes acceptance of our Copyright & Licence conditions.
Database Version: 1.09.9     Last Updated: 21st February 2014