Electrostatic potential surface for M047
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 CHCl=CHCl
Molecular Formula C2H2Cl2
Chemical Group Alkene
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M047
CAS Number 156-59-2
ChEMBL (External Link) CHEMBL1441128
ChEBI (External Link) CHEBI:28805
Drug Bank (External Link) -
ChemSpider (External Link) 558928
PubChem (External Link) 643833
Chemicalize.org (External Link) CAS No 156-59-2
SMILES String C(=CCl)Cl
Molecular Weight (g.mol-1) 96.9439
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.0071 ± 0.0006 (n=8)Eger EI II, Halsey MJ, Koblin DD, et al. Anesth Analg 2001;93:922-7
Immobility: MAC Rat (atm)0.0104 ± 0.0009 (n=8)Eger EI II, Halsey MJ, Koblin DD, et al. Anesth Analg 2001;93:922-7
Physical Properties
Saline / Gas Partition Coeff. at 37°C5.43 ± 0.38 (n=4)Eger EI II, Halsey MJ, Koblin DD, et al. Anesth Analg 2001;93:922-7
Olive Oil / Gas Partition Coeff. at 37°C349 ± 13 (n=4)Eger EI II, Halsey MJ, Koblin DD, et al. Anesth Analg 2001;93:922-7
Octanol / Gas Partition Coeff. at 37°C322 ± 13 (n=4)Eger EI II, Halsey MJ, Koblin DD, et al. Anesth Analg 2001;93:922-7
Calculated Molecular Properties
van der Waals Volume 67 Å3 
van der Waals Surface Area 94 Å2 
Solvent Accessible Volume 279 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 219 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