17996 <common-name>Sulfobromophthalein</common-name> <description nil="true"/> <cas>71-67-0</cas> <pubchem-id nil="true"/> <chemical-formula>C20H8Br4Na2O10S2</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">2016-05-22T03:46:37Z</created-at> <updated-at type="dateTime">2026-05-14T19:31:04Z</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>DB13215</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>[Na+].[Na+].OS(=O)(=O)C1=C([O-])C=CC(=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C([O-])C=C1)S(O)(=O)=O</moldb-smiles> <moldb-formula>C20H8Br4Na2O10S2</moldb-formula> <moldb-inchi>InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2</moldb-inchi> <moldb-inchikey>GHAFORRTMVIXHS-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">837.99</moldb-average-mass> <moldb-mono-mass type="decimal">833.608779</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>7.09</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>CHEM016891</chemdb-id> <dsstox-id>DTXSID9023621</dsstox-id> <toxcast-id>23621</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00079056</susdat-id> <iupac>2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonic acid</iupac> <moldb-polar-surface-area>181.15999999999997</moldb-polar-surface-area> <moldb-refractivity>163.87410000000008</moldb-refractivity> <moldb-polarizability>55.31815681643968</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-3.435657243208005</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.486712366557012</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.53</moldb-alogps-logp> <moldb-alogps-logs>-5.28</moldb-alogps-logs> <moldb-alogps-solubility>4.38e-03 g/l</moldb-alogps-solubility> </compound>