45558 <common-name>2,2'-[vinylenebis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulfonic acid)</common-name> <description nil="true"/> <cas>114456-70-1</cas> <pubchem-id>6441329</pubchem-id> <chemical-formula>C40H44N12O22S6</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">2016-06-03T12:15:45Z</created-at> <updated-at type="dateTime">2026-03-26T22:01:54Z</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>[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CCO)CCO)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(=N1)N(CCO)CCO)=NC1=C(C=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O</moldb-smiles> <moldb-formula>C40H44N12O22S6</moldb-formula> <moldb-inchi>InChI=1S/C40H44N12O22S6/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b2-1+</moldb-inchi> <moldb-inchikey>IWCYXDKDGNKCFU-OWOJBTEDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1237.21</moldb-average-mass> <moldb-mono-mass type="decimal">1236.101738149</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4945511</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>CHEM044453</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006384</stoff-ident-id> <susdat-id>NS00004226</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>535.9000000000001</moldb-polar-surface-area> <moldb-refractivity>287.2360000000003</moldb-refractivity> <moldb-polarizability>117.75677210907016</moldb-polarizability> <moldb-rotatable-bond-count>22</moldb-rotatable-bond-count> <moldb-acceptor-count>34</moldb-acceptor-count> <moldb-donor-count>14</moldb-donor-count> <moldb-pka-strongest-acidic>-3.4004765294771078</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.088694224982764</moldb-pka-strongest-basic> <moldb-physiological-charge>-6</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>-1.75</moldb-alogps-logp> <moldb-alogps-logs>-4.15</moldb-alogps-logs> <moldb-alogps-solubility>8.74e-02 g/l</moldb-alogps-solubility> </compound>