RT Journal Article SR Electronic T1 Quantum Chemical Studies of the Metabolism of the Inhalation Anesthetics Methoxyflurane, Enflurane, and Isoflurane JF Molecular Pharmacology JO Mol Pharmacol FD American Society for Pharmacology and Experimental Therapeutics SP 406 OP 418 VO 10 IS 3 A1 GILDA LOEW A1 HARVEY MOTULSKY A1 JAMES TRUDELL A1 ELLIS COHEN A1 LEONARD HJELMELAND YR 1974 UL http://molpharm.aspetjournals.org/content/10/3/406.abstract AB Biodegradation of the inhalation anesthetics methoxyflurane, enflurane, and isoflurane is thought to occur by oxidative O-dealkylation and dechlorination. In an attempt to understand their known metabolic behavior, we have calculated the conformational and electronic properties of the three compounds and proposed intermediate metabolites using two semiempirical molecular orbital methods, iterative extended Hückel theory and perturbative configuration interaction using localized orbitals. The conformational similarities obtained for the three compounds pointed to electronic properties as the main factors involved, and using these we were able to establish criteria which could account for their known relative extent of metabolism and the formation of a number of identified intermediates. ACKNOWLEDGMENT We are grateful for the help of Dr. Clinton Cooney.