45849 <common-name>7-[[4-[(4-aminophenyl)azo]phenyl]azo]naphthalene-1,3,5-trisulfonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C22H17N5O9S3</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">2016-06-03T12:32:06Z</created-at> <updated-at type="dateTime">2026-03-26T23:37:16Z</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>NC1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)\N=N\C1=CC2=C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O</moldb-smiles> <moldb-formula>C22H17N5O9S3</moldb-formula> <moldb-inchi>InChI=1S/C22H17N5O9S3/c23-13-1-3-14(4-2-13)24-25-15-5-7-16(8-6-15)26-27-17-9-19-20(21(10-17)38(31,32)33)11-18(37(28,29)30)12-22(19)39(34,35)36/h1-12H,23H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b25-24+,27-26+</moldb-inchi> <moldb-inchikey>JZFJUGNYYZUIDJ-JQRDNDPDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">591.58</moldb-average-mass> <moldb-mono-mass type="decimal">591.018840669</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>98928</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>CHEM044744</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006769</stoff-ident-id> <susdat-id>NS00005557</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>238.56999999999994</moldb-polar-surface-area> <moldb-refractivity>147.71409999999997</moldb-refractivity> <moldb-polarizability>56.877320381140045</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>-5.632386757242188</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.9511808947100975</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-0.51</moldb-alogps-logp> <moldb-alogps-logs>-4.59</moldb-alogps-logs> <moldb-alogps-solubility>1.51e-02 g/l</moldb-alogps-solubility> </compound>