Electrostatic potential surface for M085
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 CH2F-O-CH(CF3)-CF3
Molecular Formula C4H3F7O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M085
CAS Number 28523-86-6
ChEMBL (External Link) CHEMBL1200694
ChEBI (External Link) CHEBI:9130
Drug Bank (External Link) DB01236
ChemSpider (External Link) 5017
PubChem (External Link) 5206
Chemicalize.org (External Link) CAS No 28523-86-6
SMILES String C(OCF)(C(F)(F)F)C(F)(F)F
Molecular Weight (g.mol-1) 200.055
IUPAC Name1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane
SynonymsUltane, Sevorane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.028Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Dog (atm)0.025Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Human (atm)0.0205Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.37 ± 0.016Strum DP, Eger EI II. Anesth Analg 1987;66:654-6
Olive Oil / Gas Partition Coeff. at 37°C47.5 ± 0.8 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Octanol / Gas Partition Coeff. at 37°C71 ± 3.3 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Blood / Gas Partition Coeff. at 37°C0.686 ± 0.047 (n=18)Strum DP, Eger EI II. Anesth Analg 1987;66:654-6
Benzene / Gas Partition Coeff. at 37°C194 ± 5 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Intralipid / Gas Partition Coeff. at 37°C10.1 ± 0.3 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Lecithin / Gas Partition Coeff. at 37°C27.3 ± 0.6 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Calculated Molecular Properties
van der Waals Volume 119 Å3 
van der Waals Surface Area 168 Å2 
Solvent Accessible Volume 436 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 303 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