46663 <common-name>3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]</common-name> <description nil="true"/> <cas>79953-85-8</cas> <pubchem-id>16131214</pubchem-id> <chemical-formula>C55H37Cl5F6N8O8</chemical-formula> <weight>1229.2</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">2016-06-03T13:26:37Z</created-at> <updated-at type="dateTime">2026-04-17T19:13:53Z</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=C(Cl)C=CC(=C1)C(O)=NC1=C(OC2=CC=C(Cl)C=C2)C=CC(=C1)C(F)(F)F)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(OC3=CC=C(Cl)C=C3)C=CC(=C2)C(F)(F)F)C(C)=O)C=C1C</moldb-smiles> <moldb-formula>C55H37Cl5F6N8O8</moldb-formula> <moldb-inchi>InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)</moldb-inchi> <moldb-inchikey>VOCMTGRPDQPZFA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">1229.19</moldb-average-mass> <moldb-mono-mass type="decimal">1226.1081177</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>17287926</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>CHEM045558</chemdb-id> <dsstox-id>DTXSID50888572</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008466</stoff-ident-id> <susdat-id>NS00006729</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>225.41999999999993</moldb-polar-surface-area> <moldb-refractivity>304.9699999999999</moldb-refractivity> <moldb-polarizability>113.92117429051032</moldb-polarizability> <moldb-rotatable-bond-count>20</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>3.697388975603019</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.7890787114652252</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>7</moldb-number-of-rings> <moldb-alogps-logp>8.57</moldb-alogps-logp> <moldb-alogps-logs>-6.79</moldb-alogps-logs> <moldb-alogps-solubility>2.00e-04 g/l</moldb-alogps-solubility> </compound>