16131 <common-name>Butanamide, 2,2'-[1,2-ethanediylbis(oxy-2,1-phenyleneazo)]bis[N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxo-</common-name> <description nil="true"/> <cas>77804-81-0</cas> <pubchem-id>166497</pubchem-id> <chemical-formula>C36H32N10O8</chemical-formula> <weight>732.7</weight> <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">2016-05-19T04:41:35Z</created-at> <updated-at type="dateTime">2026-04-17T19:08:12Z</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>CC(=O)C(N=NC1=CC=CC=C1OCCOC1=CC=CC=C1N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2)C(O)=NC1=CC2=C(C=C1)N=C(O)N2</moldb-smiles> <moldb-formula>C36H32N10O8</moldb-formula> <moldb-inchi>InChI=1S/C36H32N10O8/c1-19(47)31(33(49)37-21-11-13-23-27(17-21)41-35(51)39-23)45-43-25-7-3-5-9-29(25)53-15-16-54-30-10-6-4-8-26(30)44-46-32(20(2)48)34(50)38-22-12-14-24-28(18-22)42-36(52)40-24/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,37,49)(H,38,50)(H2,39,41,51)(H2,40,42,52)</moldb-inchi> <moldb-inchikey>PUNNQKXGKNOLTB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">732.714</moldb-average-mass> <moldb-mono-mass type="decimal">732.24045803</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>145721</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>CHEM015026</chemdb-id> <dsstox-id>DTXSID2052520</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008461</stoff-ident-id> <susdat-id>NS00006804</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>265.0399999999999</moldb-polar-surface-area> <moldb-refractivity>198.15360000000007</moldb-refractivity> <moldb-polarizability>73.10662919557366</moldb-polarizability> <moldb-rotatable-bond-count>15</moldb-rotatable-bond-count> <moldb-acceptor-count>16</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>1.0747450505401068</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.039519345508761</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>5.17</moldb-alogps-logp> <moldb-alogps-logs>-4.95</moldb-alogps-logs> <moldb-alogps-solubility>8.28e-03 g/l</moldb-alogps-solubility> </compound>