19060 <common-name>Bromcresol green</common-name> <description nil="true"/> <cas>76-60-8</cas> <pubchem-id>6451</pubchem-id> <chemical-formula>C21H14Br4O5S</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">2016-05-22T04:46:42Z</created-at> <updated-at type="dateTime">2026-03-27T01:38:02Z</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=C1C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Br)=C(O)C(Br)=C1C</moldb-smiles> <moldb-formula>C21H14Br4O5S</moldb-formula> <moldb-inchi>InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3</moldb-inchi> <moldb-inchikey>FRPHFZCDPYBUAU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">698.01</moldb-average-mass> <moldb-mono-mass type="decimal">693.729547</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>6209</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>CHEM017955</chemdb-id> <dsstox-id>DTXSID9044459</dsstox-id> <toxcast-id>44459</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007498</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>83.83</moldb-polar-surface-area> <moldb-refractivity>134.6904</moldb-refractivity> <moldb-polarizability>51.9353568275989</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>6.569438243649418</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.40083903735075</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>5.20</moldb-alogps-logp> <moldb-alogps-logs>-6.26</moldb-alogps-logs> <moldb-alogps-solubility>3.82e-04 g/l</moldb-alogps-solubility> </compound>