<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4130</id>
  <title>T3D4076</title>
  <common-name>Pseudoconhydrine</common-name>
  <description>Conium contains pseudoconhydrine, a piperidine alkaloid.</description>
  <cas>140-55-6</cas>
  <pubchem-id>120641</pubchem-id>
  <chemical-formula>C8H17NO</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:03:19Z</created-at>
  <updated-at type="dateTime">2026-05-21T02:11:40Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Conium maculatum</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C10168</kegg-compound-id>
  <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>[H][C@]1(O)CC[C@]([H])(CCC)NC1</moldb-smiles>
  <moldb-formula>C8H17NO</moldb-formula>
  <moldb-inchi>InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1</moldb-inchi>
  <moldb-inchikey>BQSAUYXITCMAKS-YUMQZZPRSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">143.2267</moldb-average-mass>
  <moldb-mono-mass type="decimal">143.131014171</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>107703</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003036</chemdb-id>
  <dsstox-id>DTXSID90161210</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00094833</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>32.26</moldb-polar-surface-area>
  <moldb-refractivity>41.7407</moldb-refractivity>
  <moldb-polarizability>17.060111116905567</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>2</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>14.894590516677514</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>9.975510665882116</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>1.06</moldb-alogps-logp>
  <moldb-alogps-logs>-0.37</moldb-alogps-logs>
  <moldb-alogps-solubility>6.17e+01 g/l</moldb-alogps-solubility>
</compound>
