17529 <common-name>Bithionol</common-name> <description nil="true"/> <cas>97-18-7</cas> <pubchem-id>2406</pubchem-id> <chemical-formula>C12H6Cl4O2S</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">2016-05-22T03:31:16Z</created-at> <updated-at type="dateTime">2026-05-14T18:10:37Z</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>DB04813</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(SC2=C(O)C(Cl)=CC(Cl)=C2)C=C(Cl)C=C1Cl</moldb-smiles> <moldb-formula>C12H6Cl4O2S</moldb-formula> <moldb-inchi>InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H</moldb-inchi> <moldb-inchikey>JFIOVJDNOJYLKP-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">356.052</moldb-average-mass> <moldb-mono-mass type="decimal">353.884260954</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.97</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2313</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 nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM016424</chemdb-id> <dsstox-id>DTXSID9021342</dsstox-id> <toxcast-id>21342</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00011716</susdat-id> <iupac>2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol</iupac> <moldb-polar-surface-area>40.46</moldb-polar-surface-area> <moldb-refractivity>81.92310000000002</moldb-refractivity> <moldb-polarizability>31.299442100015398</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>4.886164253814898</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.2322309612046505</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>6.12</moldb-alogps-logp> <moldb-alogps-logs>-5.33</moldb-alogps-logs> <moldb-alogps-solubility>1.66e-03 g/l</moldb-alogps-solubility> </compound>