Electrostatic potential surface for M033
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 CBrF2-CF2-CF3
Molecular Formula C3BrF7
Chemical Group Alkane
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M033
CAS Number 422-85-5
ChEMBL (External Link) CHEMBL505176
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 61233
PubChem (External Link) 67916
Chemicalize.org (External Link) CAS No 422-85-5
SMILES String C(F)(C(Br)(F)F)(C(F)(F)F)F
Molecular Weight (g.mol-1) 248.925
SynonymsHeptafluoropropyl Bromide
In Vivo Activity Data
Immobility: MAC Rat (atm)3.9 ± 2.4 (n=8)Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Convulsant: Rat ED50 (atm)0.93 (n=2)Eger EI II, Koblin DD, Sonner J, et al. Anesth Analg 1999;88:884-92
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.0019Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Olive Oil / Gas Partition Coeff. at 37°C6.19Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Octanol / Gas Partition Coeff. at 37°C9.019
Vapour Pressure at 20°C (atm)1.5Koblin DD, Chortkoff BS, Laster MJ, et al. Anesth Analg 1994;79:1043-8
Calculated Molecular Properties
van der Waals Volume 116 Å3 
van der Waals Surface Area 155 Å2 
Solvent Accessible Volume 413 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 290 Å2(based on a 1.4Å probe)
Notes
Convulsions at 0.9 atm
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