Electrostatic potential surface for M050
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 CH3-CH=CH-CH3
Molecular Formula C4H8
Chemical Group Alkene
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M050
CAS Number 590-18-1
ChEMBL (External Link) -
ChEBI (External Link) -
Drug Bank (External Link) -
ChemSpider (External Link) 4449912
PubChem (External Link) 5287573
Chemicalize.org (External Link) CAS No 590-18-1
SMILES String CC=CC
Molecular Weight (g.mol-1) 56.1067
IUPAC Name(2Z)-But-2-ene
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.168 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Immobility: MAC Rat (atm)0.2 ± 0.02 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.12 ± 0.004Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Olive Oil / Gas Partition Coeff. at 37°C27.6 ± 1.1Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Calculated Molecular Properties
van der Waals Volume 72 Å3 
van der Waals Surface Area 109 Å2 
Solvent Accessible Volume 303 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 234 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