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<compound>
  <id type="integer">2924</id>
  <title>T3D2882</title>
  <common-name>Isoflurane</common-name>
  <description>Isoflurane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. It is an exogenous liquid at room temperature with the formula C3H2ClF5O and an average molecular weight of 184.49 g/mol. Used as an inhalation anaesthetic, its recorded exposure routes include respiratory and inhalation (PMC10097713, PMC10469338, PMC10609273, PMC10757425, PMC10922143, PMC10925143, PMC11342404, PMC11373598, PMC11579412, PMC11634801). The compound is found in or released from 33 recorded sources, including anesthetics in healthcare, pharmaceuticals and veterinary products; food preservation, the processing of meats, and the preparation of vinegar and wine or sparkling wine; household cleaning and consumer products such as soap detergents, soap dispensers, pipe accessories, cigar cigarettes, and non electric simulated smoking devices; building and construction materials including floors, ceilings, roofs, fencing, and sunshades awnings or outside screens; and electrical and electronic equipment such as amplifiers, antennas, electric switches, auxiliary devices, and conductors or conductive bodies characterised by the conductive materials.

Isoflurane interacts with 27 recorded protein targets, including Calcium-transporting ATPase type 2C member 1 (ATP2C1), ATP synthase F(1) complex subunit delta, mitochondrial (ATP5F1D), NADH-ubiquinone oxidoreductase chain 1 (MT-ND1), and Gamma-aminobutyric acid receptor subunit alpha-1 (GABRA1). It acts as an antagonist, positive allosteric modulator, or other unknown modulator of Gamma-aminobutyric acid receptor subunit pi (GABRP), subunit delta (GABRD), subunit beta-1 (GABRB1), subunit gamma-2 (GABRG2), and 16 other proteins. It binds to the GABA receptor, the glycine receptor, the glutamate receptor, and the large conductance Ca2+ activated potassium channel. Additionally, it appears to bind the D subunit of ATP synthase and NADH dehydogenase. Isoflurane activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane and induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times.</description>
  <cas>26675-46-7</cas>
  <pubchem-id>3763</pubchem-id>
  <chemical-formula>C3H2ClF5O</chemical-formula>
  <weight>183.971430</weight>
  <appearance nil="true"/>
  <melting-point>48-48.5°C</melting-point>
  <boiling-point>48.5°C</boiling-point>
  <density nil="true"/>
  <solubility>4470 mg/L (at 37°C)</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Inhalation</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Isoflurane induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times. Isoflurane also activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane. Also appears to bind the D subunit of ATP synthase and NADH dehydogenase. Isoflurane also binds to the GABA receptor, the large conductance Ca&lt;sup&gt;2+&lt;/sup&gt; activated potassium channel, the glutamate receptor and the glycine receptor.

LC50=15300 ppm/3 hrs (inhalation by rat)</mechanism-of-toxicity>
  <metabolism>Minimal</metabolism>
  <toxicity>LC50=15300 ppm/3 hrs (inhalation by rat)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>For induction and maintenance of general anesthesia.</use-source>
  <min-risk-level nil="true"/>
  <health-effects>May lead to cardiac arrhythmias and death (Rarely). In susceptible individuals, Isoflurane anesthesia may trigger a skeletal muscle hypermetabolic state leading to high oxygen demand and the clinical syndrome known as malignant hyperthermia. The syndrome includes nonspecific features such as muscle rigidity, tachycardia, tachypnea, cyanosis, arrhythmias, and unstable blood pressure.(L1471)</health-effects>
  <symptoms>The predicted effects of acute overexposure by inhalation of Isoflurane, USP include headache, dizziness or (in extreme cases) unconsciousness. (L1471)</symptoms>
  <treatment>Stop drug administration, establish a clear airway, and initiate assisted or controlled ventilation with pure oxygen. (L1712)</treatment>
  <created-at type="dateTime">2009-07-21T20:27:35Z</created-at>
  <updated-at type="dateTime">2026-05-14T16:47:56Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Isoflurane</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C07518</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>6015</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Isoflurane</stitch-id>
  <drugbank-id>DB00753</drugbank-id>
  <pdb-id></pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>FC(F)OC(Cl)C(F)(F)F</moldb-smiles>
  <moldb-formula>C3H2ClF5O</moldb-formula>
  <moldb-inchi>InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H</moldb-inchi>
  <moldb-inchikey>PIWKPBJCKXDKJR-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">184.492</moldb-average-mass>
  <moldb-mono-mass type="decimal">183.971433418</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>2.06</logp>
  <hmdb-id>HMDB14891</hmdb-id>
  <chembl-id>CHEMBL1256</chembl-id>
  <chemspider-id>3631</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;Leonid A. Rozov, Fernando Quiroz, Gerald G. Vernice, &amp;#8220;Preparation of isoflurane.&amp;#8221; U.S. Patent US5416244, issued March, 1973.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002266</chemdb-id>
  <dsstox-id>DTXSID3020752</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00014343</susdat-id>
  <iupac>2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane</iupac>
  <moldb-polar-surface-area>9.23</moldb-polar-surface-area>
  <moldb-refractivity>23.038999999999994</moldb-refractivity>
  <moldb-polarizability>9.729701728222967</moldb-polarizability>
  <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count>
  <moldb-acceptor-count>1</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-4.715466341834886</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>2.30</moldb-alogps-logp>
  <moldb-alogps-logs>-1.72</moldb-alogps-logs>
  <moldb-alogps-solubility>3.56e+00 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organohalogen compounds</superklass>
  <klass>Organofluorides</klass>
  <subklass nil="true"/>
  <paper-count type="integer">16865</paper-count>
  <sync-id>CED0000672</sync-id>
  <structure-inchikey>PIWKPBJCKXDKJR-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000000000002000008000000000000000000000000000000000020000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000100000010000000000000000000000000000000000000000000000020000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000000000000200000000000000000040000000000000000000000000000000000000000000000000000000010000020000400000000000000000000200000000000000000000000000000800000000000000000000000000000</structure-fingerprint>
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</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:00:38Z</structure-indexed-at>
</compound>
