44281 <common-name>2,2-bis[[(1-oxoisononyl)oxy]methyl]-1,3-propanediyl diisononanoate</common-name> <description nil="true"/> <cas>93803-89-5</cas> <pubchem-id>17907846</pubchem-id> <chemical-formula>C41H76O8</chemical-formula> <weight>697.0</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">2016-06-03T10:40:05Z</created-at> <updated-at type="dateTime">2026-04-17T19:45:18Z</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(C)CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C</moldb-smiles> <moldb-formula>C41H76O8</moldb-formula> <moldb-inchi>InChI=1S/C41H76O8/c1-33(2)21-13-9-17-25-37(42)46-29-41(30-47-38(43)26-18-10-14-22-34(3)4,31-48-39(44)27-19-11-15-23-35(5)6)32-49-40(45)28-20-12-16-24-36(7)8/h33-36H,9-32H2,1-8H3</moldb-inchi> <moldb-inchikey>PPKAGMLCLQWXJX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">697.051</moldb-average-mass> <moldb-mono-mass type="decimal">696.554019407</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>16366642</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>CHEM043176</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002023</stoff-ident-id> <susdat-id>NS00006105</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>105.20000000000002</moldb-polar-surface-area> <moldb-refractivity>197.0557000000001</moldb-refractivity> <moldb-polarizability>87.1047644375052</moldb-polarizability> <moldb-rotatable-bond-count>36</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.43240637289449</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>7.48</moldb-alogps-logp> <moldb-alogps-logs>-7.51</moldb-alogps-logs> <moldb-alogps-solubility>2.13e-05 g/l</moldb-alogps-solubility> </compound>