Electrostatic potential surface for M056
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 CH≡CH
Molecular Formula C2H2
Chemical Group Alkyne
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M056
CAS Number 74-86-2
ChEMBL (External Link) CHEMBL116336
ChEBI (External Link) CHEBI:27518
Drug Bank (External Link) -
ChemSpider (External Link) 6086
PubChem (External Link) 6326
Chemicalize.org (External Link) CAS No 74-86-2
SMILES String C#C
Molecular Weight (g.mol-1) 26.0375
In Vivo Activity Data
Immobility: MAC Rat [Pa/PI Corrected] (atm)0.652 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Immobility: MAC Rat (atm)0.71 ± 0.05 (n=4)Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Physical Properties
Saline / Gas Partition Coeff. at 37°C0.86 ± 0.01Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Olive Oil / Gas Partition Coeff. at 37°C2.2 ± 0.06Eger EI II and Laster MJ. Anesth Analg 2001;92:1477-82
Calculated Molecular Properties
van der Waals Volume 34 Å3 
van der Waals Surface Area 51 Å2 
Solvent Accessible Volume 174 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 146 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