<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:14:24 UTC</creation_date>
  <update_date>2018-05-02 11:46:52 UTC</update_date>
  <accession>FDB019509</accession>
  <name>3,5,6-Trichloro-2-pyridinol</name>
  <description>Environmental contaminant arising from the degradation of Chlorpyrifos &lt;ht&gt;HHB89-F&lt;/ht&gt; and Triclopyr &lt;ht&gt;DLG07-O&lt;/ht&gt;</description>
  <synonyms>
    <synonym>2-Hydroxy-3,5,6-trichloropyridine</synonym>
    <synonym>2-Pyridinol, 3,5,6-trichloro-</synonym>
    <synonym>2,3,5-Trichloro-6-hydroxypyridine</synonym>
    <synonym>2(1H)-Pyridinone, 3,5,6-trichloro-</synonym>
    <synonym>2(1H)-Pyridone, 3,5,6-trichloro-</synonym>
    <synonym>3,5,6 Trichloro 2-pyridinal</synonym>
    <synonym>3,5,6-Trichloro-2-hydroxypyridine</synonym>
    <synonym>3,5,6-trichloro-2-pyridinol sodium salt</synonym>
    <synonym>3,5,6-Trichloro-2-pyridone</synonym>
    <synonym>3,5,6-Trichloro-2(1H)-pyridinone</synonym>
    <synonym>3,5,6-Trichloro-2(1H)-pyridone</synonym>
    <synonym>3,5,6-Trichloropyridin-2-ol</synonym>
    <synonym>3,5,6-Trichloropyridine-2-ol</synonym>
    <synonym>TCP</synonym>
  </synonyms>
  <chemical_formula>C5H2Cl3NO</chemical_formula>
  <average_molecular_weight>198.434</average_molecular_weight>
  <monisotopic_moleculate_weight>196.920196812</monisotopic_moleculate_weight>
  <iupac_name>3,5,6-trichloropyridin-2-ol</iupac_name>
  <traditional_iupac>3,5,6-trichloro-2-pyridinol</traditional_iupac>
  <cas_registry_number>6515-38-4</cas_registry_number>
  <smiles>OC1=NC(Cl)=C(Cl)C=C1Cl</smiles>
  <inchi>InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)</inchi>
  <inchikey>WCYYAQFQZQEUEN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.</description>
    <direct_parent>Polyhalopyridines</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyridines and derivatives</class>
    <sub_class>Halopyridines</sub_class>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>2-halopyridines</alternative_parent>
      <alternative_parent>Aryl chlorides</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Dihydropyridines</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Lactams</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyridinones</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>2-halopyridine</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Aryl chloride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Dihydropyridine</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydropyridine</substituent>
      <substituent>Lactam</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Polyhalopyridine</substituent>
      <substituent>Pyridinone</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>chloropyridine</external_descriptor>
      <external_descriptor>pyridone</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.97</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.89</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.56e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 208-209°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.08</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>8.92</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-4.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>3,5,6-trichloropyridin-2-ol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>198.434</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>196.920196812</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC1=NC(Cl)=C(Cl)C=C1Cl</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C5H2Cl3NO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WCYYAQFQZQEUEN-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>33.12</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>41.67</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>15.74</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
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  <general_references>
    <reference>#&lt;Reference:0x000055ce30950fc0&gt;</reference>
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</compound>
