43642 <common-name>behenyl erucate</common-name> <description nil="true"/> <cas>18312-32-8</cas> <pubchem-id>87579</pubchem-id> <chemical-formula>C44H86O2</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">2016-06-03T09:56:19Z</created-at> <updated-at type="dateTime">2026-03-26T20:33:53Z</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>CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC</moldb-smiles> <moldb-formula>C44H86O2</moldb-formula> <moldb-inchi>InChI=1S/C44H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-43H2,1-2H3</moldb-inchi> <moldb-inchikey>MQSDOCWFPKXZGN-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">647.17</moldb-average-mass> <moldb-mono-mass type="decimal">646.662782009</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>5020917</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>CHEM042537</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>High Production Chemical Database, Colorado School of Mines/Southern Nevada Water Auhority</stoff-ident-origin> <stoff-ident-id>SI00000468</stoff-ident-id> <susdat-id>NS00002797</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>207.26690000000002</moldb-refractivity> <moldb-polarizability>93.0602507489813</moldb-polarizability> <moldb-rotatable-bond-count>41</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.0327278744240385</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>11.39</moldb-alogps-logp> <moldb-alogps-logs>-7.84</moldb-alogps-logs> <moldb-alogps-solubility>9.25e-06 g/l</moldb-alogps-solubility> </compound>