This anaesthetic has a single low-energy conformer. Click and drag to rotate.
Surface View:   On  Off
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 Chlorobenzene
Molecular Formula C6H5Cl
Chemical Group Aromatic
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No ID M060
CAS Number 108-90-7
ChEMBL (External Link) CHEMBL16200
ChEBI (External Link) CHEBI:28097
Drug Bank (External Link) -
ChemSpider (External Link) 7676
PubChem (External Link) 7964 (External Link) CAS No 108-90-7
SMILES String c1(ccccc1)Cl
Molecular Weight (g.mol-1) 112.558
In Vivo Activity Data
Immobility: MAC Rat (atm)0.0012Sewell JC, Raines DE, Eger EI II, et al. Anesth Analg 2009;108:168-75
Physical Properties
Saline / Gas Partition Coeff. at 37°C2.37 ± 0.23 (n=4)
Olive Oil / Gas Partition Coeff. at 37°C3884 ± 433 (n=4)
Calculated Molecular Properties
van der Waals Volume 101 Å3 
van der Waals Surface Area 126 Å2 
Solvent Accessible Volume 368 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 269 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