Electrostatic potential surface for M064
This anaesthetic has a single low-energy conformer.
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Surface view shows the electrostatic potential of the structure 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 1,2,4-trifluorobenzene
Molecular Formula C6H3F3
Chemical Group Aromatic
Anaesthetic Type Inhalational: Transitional Agent
Chiral Structure No
molfield.org ID M064
CAS Number 367-23-7
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 21111799
PubChem (External Link) 67773
Chemicalize.org (External Link) CAS No 367-23-7
SMILES String c1c(c(ccc1F)F)F
Molecular Weight (g.mol-1) 132.084
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0097 ± 0.0019 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Immobility: MAC Rat (atm)0.0124 ± 0.0025 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
In Vitro Activity Data
Human NR1 / NR2B NMDA Receptor IC50 (atm)0.0059 ± 0.0008 (n=3)Raines DE, Gioia F, Claycomb RJ, Stevens RJ. J Pharmacol Exp Ther 2004;311:14-21
Human NR1 / NR2B NMDA Receptor Hill Coeff.0.8 ± 0.1 (n=3)Raines DE, Gioia F, Claycomb RJ, Stevens RJ. J Pharmacol Exp Ther 2004;311:14-21
Human α4β2 nACh Receptor IC50 (atm)0.0022 (n=3)Solt K, Kelly EW, Cotten JF, Raines DE. Anesth Analg 2010;110:455-60
Physical Properties
Saline / Gas Partition Coeff. at 37°C1.8 ± 0.03Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Olive Oil / Gas Partition Coeff. at 37°C621 ± 6Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Octanol / Gas Partition Coeff. at 37°C491 ± 27Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Blood / Gas Partition Coeff. at 37°C5.78 ± 0.63 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Arterial / Inspired Partial Pressure (Pa/PI)0.784 ± 0.106 (n=4)Fang Z, Sonner J, Laster MJ, et al. Anesth Analg 1996;83:1097-104
Calculated Molecular Properties
van der Waals Volume 102 Å3 
van der Waals Surface Area 131 Å2 
Solvent Accessible Volume 374 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 274 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