45873 <common-name>7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C26H26FN9O13S4</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">2016-06-03T12:33:26Z</created-at> <updated-at type="dateTime">2026-03-31T17:35:38Z</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(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCOCCS(=O)(=O)C=C)\N=N\C1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</moldb-smiles> <moldb-formula>C26H26FN9O13S4</moldb-formula> <moldb-inchi>InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+</moldb-inchi> <moldb-inchikey>HYEFCMYYZLVGFL-ULDVOPSXSA-N</moldb-inchikey> <moldb-average-mass type="decimal">819.78</moldb-average-mass> <moldb-mono-mass type="decimal">819.051694792</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10142916</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>CHEM044768</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006798</stoff-ident-id> <susdat-id>NS00009222</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>348.45</moldb-polar-surface-area> <moldb-refractivity>199.64610000000013</moldb-refractivity> <moldb-polarizability>75.62896286419274</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>22</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>-6.067268815726341</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>21.418613656937676</moldb-pka-strongest-basic> <moldb-physiological-charge>-5</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>-0.46</moldb-alogps-logp> <moldb-alogps-logs>-4.72</moldb-alogps-logs> <moldb-alogps-solubility>1.54e-02 g/l</moldb-alogps-solubility> </compound>