Electrostatic potential surface for M089
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•HF-CF3
Molecular Formula C3H2F6O
Chemical Group Ether
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure Yes :    shown
molfield.org ID M089
CAS Number 57041-67-5
ChEMBL (External Link) CHEMBL1200733
ChEBI (External Link) CHEBI:4445
Drug Bank (External Link) DB01189
ChemSpider (External Link) 38403
PubChem (External Link) 42113
Chemicalize.org (External Link) CAS No 57041-67-5
SMILES String C(OC(C(F)(F)F)F)(F)F
Molecular Weight (g.mol-1) 168.038
IUPAC Name2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane
SynonymsSuprane, I-653
In Vivo Activity Data
Immobility: MAC Rat (atm)0.078Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Immobility: MAC Dog (atm)0.072Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Immobility: MAC Human (atm)0.06Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.225Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Olive Oil / Gas Partition Coeff. at 37°C17.9Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Octanol / Gas Partition Coeff. at 37°C28.5
Benzene / Gas Partition Coeff. at 37°C51.4 ± 1 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Intralipid / Gas Partition Coeff. at 37°C4.33 ± 0.08 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Lecithin / Gas Partition Coeff. at 37°C13.4 ± 0.2 (n=4)Taheri S, Halsey MJ, Liu J, et al. Anesth Analg 1991;72:627-34
Vapour Pressure at 20°C (atm)0.88Koblin DD, Laster MJ, Ionescu P, et al. Anesth Analg 1999;88:1161-7
Calculated Molecular Properties
van der Waals Volume 98 Å3 
van der Waals Surface Area 144 Å2 
Solvent Accessible Volume 390 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 282 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