9157 <common-name>Pyracarbolid</common-name> <description nil="true"/> <cas>24691-76-7</cas> <pubchem-id>32597</pubchem-id> <chemical-formula>C13H15NO2</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">2016-05-19T02:36:40Z</created-at> <updated-at type="dateTime">2026-03-31T19:17:02Z</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=C(CCCO1)C(O)=NC1=CC=CC=C1</moldb-smiles> <moldb-formula>C13H15NO2</moldb-formula> <moldb-inchi>InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)</moldb-inchi> <moldb-inchikey>YPCALTGLHFLNGA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">217.268</moldb-average-mass> <moldb-mono-mass type="decimal">217.110278727</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>30211</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>CHEM008052</chemdb-id> <dsstox-id>DTXSID50179432</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00010599</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>41.82000000000001</moldb-polar-surface-area> <moldb-refractivity>66.09830000000001</moldb-refractivity> <moldb-polarizability>23.83930742063837</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>-21.81115698718823</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>15.000000000064835</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.26</moldb-alogps-logp> <moldb-alogps-logs>-3.12</moldb-alogps-logs> <moldb-alogps-solubility>1.65e-01 g/l</moldb-alogps-solubility> </compound>