46129 <common-name>1-tetradecanoylbenzotriazole</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>12806180</pubchem-id> <chemical-formula>C20H31N3O</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">2016-06-03T12:46:23Z</created-at> <updated-at type="dateTime">2026-03-26T22:55:32Z</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>CCCCCCCCCCCCCC(=O)N1N=NC2=CC=CC=C12</moldb-smiles> <moldb-formula>C20H31N3O</moldb-formula> <moldb-inchi>InChI=1S/C20H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-17-20(24)23-19-16-14-13-15-18(19)21-22-23/h13-16H,2-12,17H2,1H3</moldb-inchi> <moldb-inchikey>RXIKLNSAYMEITB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">329.488</moldb-average-mass> <moldb-mono-mass type="decimal">329.24671263</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>23353431</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>CHEM045024</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007105</stoff-ident-id> <susdat-id>NS00004907</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>47.78</moldb-polar-surface-area> <moldb-refractivity>98.5663</moldb-refractivity> <moldb-polarizability>40.460390865032174</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>19.783520572379476</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.6869165122708266</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>6.31</moldb-alogps-logp> <moldb-alogps-logs>-5.67</moldb-alogps-logs> <moldb-alogps-solubility>7.12e-04 g/l</moldb-alogps-solubility> </compound>