<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3977</id>
  <title>T3D3922</title>
  <common-name>Simazine</common-name>
  <description>Simazine is a herbicide of the triazine class. The compound is used to control broad-leaved weeds and annual grasses.</description>
  <cas>122-34-9</cas>
  <pubchem-id>5216</pubchem-id>
  <chemical-formula>C7H12ClN5</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <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>3, not classifiable as to its carcinogenicity to humans. (L135)</carcinogenicity>
  <use-source>This is a man-made compound that is used as a pesticide.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2013-04-25T07:56:54Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:34Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C11172</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>27496</chebi-id>
  <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>CCNC1=NC(NCC)=NC(Cl)=N1</moldb-smiles>
  <moldb-formula>C7H12ClN5</moldb-formula>
  <moldb-inchi>InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)</moldb-inchi>
  <moldb-inchikey>InChIKey=ODCWYMIRDDJXKW-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">201.657</moldb-average-mass>
  <moldb-mono-mass type="decimal">201.078123116</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1605837</chembl-id>
  <chemspider-id>5027</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"/>
</compound>
