45554 <common-name>4,4'-bis[[4-[bis(2-hydroxypropyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-stilbene-2,2'-disulfonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>6437256</pubchem-id> <chemical-formula>C44H52N12O16S4</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">2016-06-03T12:15:29Z</created-at> <updated-at type="dateTime">2026-03-31T17:38:56Z</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(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1)N(CC(C)O)CC(C)O)S(O)(=O)=O</moldb-smiles> <moldb-formula>C44H52N12O16S4</moldb-formula> <moldb-inchi>InChI=1S/C44H52N12O16S4/c1-25(57)21-55(22-26(2)58)43-51-39(45-31-11-15-35(16-12-31)73(61,62)63)49-41(53-43)47-33-9-7-29(37(19-33)75(67,68)69)5-6-30-8-10-34(20-38(30)76(70,71)72)48-42-50-40(46-32-13-17-36(18-14-32)74(64,65)66)52-44(54-42)56(23-27(3)59)24-28(4)60/h5-20,25-28,57-60H,21-24H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b6-5+</moldb-inchi> <moldb-inchikey>WCHNJMNABRPWNP-AATRIKPKSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1133.21</moldb-average-mass> <moldb-mono-mass type="decimal">1132.250708338</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4941826</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>CHEM044449</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006377</stoff-ident-id> <susdat-id>NS00009309</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>427.15999999999997</moldb-polar-surface-area> <moldb-refractivity>283.1994000000002</moldb-refractivity> <moldb-polarizability>115.16248881989097</moldb-polarizability> <moldb-rotatable-bond-count>22</moldb-rotatable-bond-count> <moldb-acceptor-count>28</moldb-acceptor-count> <moldb-donor-count>12</moldb-donor-count> <moldb-pka-strongest-acidic>-3.601455825522918</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.862895633177782</moldb-pka-strongest-basic> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>-0.55</moldb-alogps-logp> <moldb-alogps-logs>-4.24</moldb-alogps-logs> <moldb-alogps-solubility>6.46e-02 g/l</moldb-alogps-solubility> </compound>