<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:30 UTC</creation_date>
  <update_date>2025-11-18 23:25:03 UTC</update_date>
  <accession>FDB011167</accession>
  <name>2,6-Pyridinedicarboxylic acid</name>
  <description>It is used in sterilising solns. to control the growth of microorganisms in food products.</description>
  <synonyms>
    <synonym>2,6-Dicarboxypyridine</synonym>
    <synonym>2,6-Dipicolinate</synonym>
    <synonym>2,6-Dipicolinic acid</synonym>
    <synonym>2,6-Pyridinedicarboxylate</synonym>
    <synonym>Dipicolinate</synonym>
    <synonym>Dipicolinic acid</synonym>
    <synonym>PYRIDINE-2,6-dicarboxylate</synonym>
    <synonym>Pyridine-2,6-dicarboxylic acid</synonym>
  </synonyms>
  <chemical_formula>C7H5NO4</chemical_formula>
  <average_molecular_weight>167.1189</average_molecular_weight>
  <monisotopic_moleculate_weight>167.021857653</monisotopic_moleculate_weight>
  <iupac_name>pyridine-2,6-dicarboxylic acid</iupac_name>
  <traditional_iupac>dipicolinic acid</traditional_iupac>
  <cas_registry_number>499-83-2</cas_registry_number>
  <smiles>OC(=O)C1=CC=CC(=N1)C(O)=O</smiles>
  <inchi>InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)</inchi>
  <inchikey>WJJMNDUMQPNECX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.</description>
    <direct_parent>Pyridinecarboxylic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyridines and derivatives</class>
    <sub_class>Pyridinecarboxylic acids and derivatives</sub_class>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyridine carboxylic acid</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>pyridinedicarboxylic acid</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.54</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.68</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.46e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 252 dec. (anhyd.)</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>0.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.24</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-2.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>pyridine-2,6-dicarboxylic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>167.1189</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>167.021857653</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC(=O)C1=CC=CC(=N1)C(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C7H5NO4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>WJJMNDUMQPNECX-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>87.49</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>37.67</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>14.57</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6008</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6009</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsIr</type>
      <spectrum_id>6010</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>1733</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>13663</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29874</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29881</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>29882</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>30418</spectrum_id>
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    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>31628</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>43122</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>167155</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>85047</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>85048</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>85049</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>147045</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>147046</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>147047</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2237299</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2240314</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2241410</spectrum_id>
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    <spectrum>
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      <spectrum_id>2242396</spectrum_id>
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      <spectrum_id>2243446</spectrum_id>
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    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2284414</spectrum_id>
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    <spectrum>
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      <spectrum_id>2284415</spectrum_id>
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    <spectrum>
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      <spectrum_id>2284416</spectrum_id>
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    <spectrum>
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      <spectrum_id>3081948</spectrum_id>
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      <spectrum_id>3081949</spectrum_id>
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    <spectrum>
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      <spectrum_id>3081950</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118458</spectrum_id>
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      <spectrum_id>118459</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118470</spectrum_id>
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      <spectrum_id>118471</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118472</spectrum_id>
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      <spectrum_id>118473</spectrum_id>
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      <spectrum_id>118475</spectrum_id>
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      <type>Specdb::NmrOneD</type>
      <spectrum_id>118476</spectrum_id>
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    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>118477</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB33161</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>46837</chebi_id>
  <biocyc_id/>
  <het_id>PDC</het_id>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce316189b0&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
