11443 <common-name>Benzoic acid, 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-</common-name> <description nil="true"/> <cas>152-75-0</cas> <pubchem-id>11049</pubchem-id> <chemical-formula>C20H8Br4O5</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">2016-05-19T03:20:51Z</created-at> <updated-at type="dateTime">2026-03-31T18:48:01Z</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>OC(=O)C1=CC=CC=C1C1=C2C=C(Br)C(=O)C(Br)=C2OC2=C(Br)C(O)=C(Br)C=C12</moldb-smiles> <moldb-formula>C20H8Br4O5</moldb-formula> <moldb-inchi>InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)</moldb-inchi> <moldb-inchikey>AZXGXVQWEUFULR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">647.895</moldb-average-mass> <moldb-mono-mass type="decimal">643.710525</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10581</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>CHEM010338</chemdb-id> <dsstox-id>DTXSID8074651</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Howard & Muir 2010 EST</stoff-ident-origin> <stoff-ident-id>SI00004916</stoff-ident-id> <susdat-id>NS00010232</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>83.83</moldb-polar-surface-area> <moldb-refractivity>133.87680000000003</moldb-refractivity> <moldb-polarizability>46.90992404581127</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.3859962377584014</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>1.9768628849202678</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>5.76</moldb-alogps-logp> <moldb-alogps-logs>-5.54</moldb-alogps-logs> <moldb-alogps-solubility>1.85e-03 g/l</moldb-alogps-solubility> </compound>