17676 <common-name>Atovaquone</common-name> <description nil="true"/> <cas>95233-18-4</cas> <pubchem-id nil="true"/> <chemical-formula>C22H19ClO3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T03:37:21Z</created-at> <updated-at type="dateTime">2026-05-14T16:57:58Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB01117</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O</moldb-smiles> <moldb-formula>C22H19ClO3</moldb-formula> <moldb-inchi>InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-</moldb-inchi> <moldb-inchikey>KUCQYCKVKVOKAY-CTYIDZIISA-N</moldb-inchikey> <moldb-average-mass type="decimal">366.837</moldb-average-mass> <moldb-mono-mass type="decimal">366.102272181</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM016571</chemdb-id> <dsstox-id>DTXSID7022629</dsstox-id> <toxcast-id>22629</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00077594</susdat-id> <iupac>2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione</iupac> <moldb-polar-surface-area>54.37</moldb-polar-surface-area> <moldb-refractivity>103.10650000000001</moldb-refractivity> <moldb-polarizability>39.55113071275029</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>8.23386811185948</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.126766087872874</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>4.74</moldb-alogps-logp> <moldb-alogps-logs>-5.66</moldb-alogps-logs> <moldb-alogps-solubility>7.96e-04 g/l</moldb-alogps-solubility> </compound>