13351 <common-name>1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris[[4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]methyl]-</common-name> <description nil="true"/> <cas>40601-76-1</cas> <pubchem-id>93221</pubchem-id> <chemical-formula>C42H57N3O6</chemical-formula> <weight>699.9</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">2016-05-19T03:52:15Z</created-at> <updated-at type="dateTime">2026-04-17T17:03:44Z</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>CC1=CC(=C(O)C(C)=C1CN1C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C1=O)C(C)(C)C</moldb-smiles> <moldb-formula>C42H57N3O6</moldb-formula> <moldb-inchi>InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3</moldb-inchi> <moldb-inchikey>XYXJKPCGSGVSBO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">699.933</moldb-average-mass> <moldb-mono-mass type="decimal">699.424736567</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>84161</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>CHEM012246</chemdb-id> <dsstox-id>DTXSID8028008</dsstox-id> <toxcast-id>28008</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>121.62</moldb-polar-surface-area> <moldb-refractivity>205.44330000000002</moldb-refractivity> <moldb-polarizability>77.34354857734007</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>3</moldb-donor-count> <moldb-pka-strongest-acidic>10.294114996409617</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-5.472060889229414</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>6.59</moldb-alogps-logp> <moldb-alogps-logs>-6.29</moldb-alogps-logs> <moldb-alogps-solubility>3.61e-04 g/l</moldb-alogps-solubility> </compound>