44729 <common-name>2-[Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C21H16Br4O6S</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">2016-06-03T11:06:25Z</created-at> <updated-at type="dateTime">2016-11-09T01:22:57Z</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 nil="true"/> <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>CC1=C(Br)C(O)=C(Br)C=C1C(O)(C1=CC(Br)=C(O)C(Br)=C1C)C1=CC=CC=C1S(O)(=O)=O</moldb-smiles> <moldb-formula>C21H16Br4O6S</moldb-formula> <moldb-inchi>InChI=1S/C21H16Br4O6S/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2/h3-8,26-28H,1-2H3,(H,29,30,31)</moldb-inchi> <moldb-inchikey>ROLZRPVMBQFMKB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">716.03</moldb-average-mass> <moldb-mono-mass type="decimal">711.740111</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM043624</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Howard & Muir 2013</stoff-ident-origin> <stoff-ident-id>SI00003086</stoff-ident-id> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>115.06</moldb-polar-surface-area> <moldb-refractivity>138.46940000000004</moldb-refractivity> <moldb-polarizability>52.99284460566116</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>-2.6862372346122365</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.010983157718393</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.38</moldb-alogps-logp> <moldb-alogps-logs>-5.31</moldb-alogps-logs> <moldb-alogps-solubility>3.52e-03 g/l</moldb-alogps-solubility> </compound>