<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4759</id>
  <title>T3D4704</title>
  <common-name>Monocrotaline</common-name>
  <description>Hepatotoxin. Causative agent of much seneciosis, e.g. accidental poisoning by S. by weed residues in bread, and characterised by venoocculosive disease

Monocrotaline has been shown to exhibit signalling function (A7883).

Monocrotaline belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups.</description>
  <cas>315-22-0</cas>
  <pubchem-id>4246</pubchem-id>
  <chemical-formula>C16H23NO6</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>202 - 203 °C</melting-point>
  <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></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T02:05:43Z</created-at>
  <updated-at type="dateTime">2026-05-20T18:23:22Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia></wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C10350</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>6980</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23</moldb-smiles>
  <moldb-formula>C16H23NO6</moldb-formula>
  <moldb-inchi>InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3</moldb-inchi>
  <moldb-inchikey>QVCMHGGNRFRMAD-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">325.3569</moldb-average-mass>
  <moldb-mono-mass type="decimal">325.152537473</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB34363</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>4097</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>CHEM003662</chemdb-id>
  <dsstox-id>DTXSID9020902</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00015471</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>96.3</moldb-polar-surface-area>
  <moldb-refractivity>80.7028</moldb-refractivity>
  <moldb-polarizability>32.74993839304</moldb-polarizability>
  <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count>
  <moldb-acceptor-count>5</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>11.494293063438146</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>8.081809387477705</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>0.22</moldb-alogps-logp>
  <moldb-alogps-logs>-1.11</moldb-alogps-logs>
  <moldb-alogps-solubility>2.50e+01 g/l</moldb-alogps-solubility>
</compound>
