45479 <common-name>4,4'-bis[[6-anilino-4-[(2-hydroxyethyl)methylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid</common-name> <description nil="true"/> <cas>52435-15-1</cas> <pubchem-id>6433587</pubchem-id> <chemical-formula>C38H40N12O8S2</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">2016-06-03T12:08:29Z</created-at> <updated-at type="dateTime">2026-03-26T20:45:19Z</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(=NC2=CC=CC=C2)N=C(N1)N(C)CCO)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N(C)CCO)S(O)(=O)=O</moldb-smiles> <moldb-formula>C38H40N12O8S2</moldb-formula> <moldb-inchi>InChI=1S/C38H40N12O8S2/c1-49(19-21-51)37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(23-29)59(53,54)55)13-14-26-16-18-30(24-32(26)60(56,57)58)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)50(2)20-22-52/h3-18,23-24,51-52H,19-22H2,1-2H3,(H,53,54,55)(H,56,57,58)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b14-13+</moldb-inchi> <moldb-inchikey>WNUUEQSIAHJIGU-BUHFOSPRSA-N</moldb-inchikey> <moldb-average-mass type="decimal">856.93</moldb-average-mass> <moldb-mono-mass type="decimal">856.253348644</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4938713</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>CHEM044374</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006199</stoff-ident-id> <susdat-id>NS00003092</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>277.9599999999999</moldb-polar-surface-area> <moldb-refractivity>232.16140000000004</moldb-refractivity> <moldb-polarizability>90.07208602396925</moldb-polarizability> <moldb-rotatable-bond-count>14</moldb-rotatable-bond-count> <moldb-acceptor-count>20</moldb-acceptor-count> <moldb-donor-count>8</moldb-donor-count> <moldb-pka-strongest-acidic>-2.775796321284905</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.609001712799632</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>0.84</moldb-alogps-logp> <moldb-alogps-logs>-4.16</moldb-alogps-logs> <moldb-alogps-solubility>5.91e-02 g/l</moldb-alogps-solubility> </compound>