Electrostatic potential surface for M088
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-C•HCl-CF3
Molecular Formula C3H2ClF5O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M088
CAS Number 26675-46-7
ChEMBL (External Link) CHEMBL1256
ChEBI (External Link) CHEBI:6015
Drug Bank (External Link) DB00753
ChemSpider (External Link) 3631
PubChem (External Link) 3763
Chemicalize.org (External Link) CAS No 26675-46-7
SMILES String C(Cl)(OC(F)F)C(F)(F)F
Molecular Weight (g.mol-1) 184.493
IUPAC Name2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
SynonymsForane
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0159 ± 0.0018 (n=4)Eger EI II, Koblin DD, Laster MJ, et al. Anesth Analg 1997;85:188-92
Immobility: MAC Mouse (atm)0.0141 ± 0.0003 (n=28)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Immobility: MAC Dog (atm)0.0143Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Human (atm)0.0115Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Righting Reflex: Mouse ED50 (atm)0.00663 ± 0.00028 (n=29)Deady JE, Koblin DD, Eger EI II, et al. Anesth Analg 1981;60:380-4
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.57 ± 0.03 (n=6)Eger EI II, Koblin DD, Laster MJ, et al. Anesth Analg 1997;85:188-92
Olive Oil / Gas Partition Coeff. at 37°C89.7 ± 2 (n=9)Eger EI II, Koblin DD, Laster MJ, et al. Anesth Analg 1997;85:188-92
Octanol / Gas Partition Coeff. at 37°C135 ± 3 (n=6)Eger EI II, Koblin DD, Laster MJ, et al. Anesth Analg 1997;85:188-92
Blood / Gas Partition Coeff. at 37°C1.4Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Benzene / Gas Partition Coeff. at 37°C243 ± 3 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Intralipid / Gas Partition Coeff. at 37°C19.2 ± 0.4 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Lecithin / Gas Partition Coeff. at 37°C56.7 ± 2.2 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Water / Gas Partition Coeff. at 37°C0.62Steward A, Allott PR, Cowles AL & Mapleson WW. Br J Anaesth 1973;45:282-93
Vapour Pressure at 20°C (atm)0.313
Calculated Molecular Properties
van der Waals Volume 107 Å3 
van der Waals Surface Area 151 Å2 
Solvent Accessible Volume 409 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