<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:03:12 UTC</creation_date>
  <update_date>2026-05-14 17:18:35 UTC</update_date>
  <accession/>
  <common_name>Pimelic acid</common_name>
  <class>SmallMolecule</class>
  <description>Pimelic acid is an organic compound with the chemical formula C7H12O4 and an average molecular weight of 160.17 g/mol. Pimelic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds.

This compound is found in or released from 27 recorded sources. These include electrical and electronic equipment such as antennas, communication cables or conductors, discharge lamps, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials. In the category of household cleaning and consumer products, it is associated with soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Within food, food processing, and cookware, it is found in food contact materials, food preservation, and the processing of meats and fish. Additionally, it is present in building and construction materials, specifically ladders, ceilings, and tents or canopies. Recorded exposure routes for this substance include touch, oral, and inhalation.

Regarding its biological activity, one protein target has been recorded for pimelic acid: 2,3,4,5-tetrahydropyridine-2,6-dicarboxylate N-succinyltransferase (dapD).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Heptanedioic acid</synonym>
  </synonyms>
  <chemical_formula>C7H12O4</chemical_formula>
  <average_molecular_weight>160.1678</average_molecular_weight>
  <monisotopic_moleculate_weight>160.073558872</monisotopic_moleculate_weight>
  <iupac_name>heptanedioic acid</iupac_name>
  <traditional_iupac>pimelic acid</traditional_iupac>
  <cas_registry_number>111-16-0</cas_registry_number>
  <smiles>OC(=O)CCCCCC(O)=O</smiles>
  <inchi>InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)</inchi>
  <inchikey>WLJVNTCWHIRURA-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Fatty Acyls</class>
    <sub_class>Fatty acids and conjugates</sub_class>
    <direct_parent>Medium-chain fatty acids</direct_parent>
    <alternate_parents>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Medium-chain fatty acid</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Dicarboxylic acids</descriptor>
      <descriptor>Dicarboxylic acids</descriptor>
      <descriptor>alpha,omega-dicarboxylic acid</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.94</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.08</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.33e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.05</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>heptanedioic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>160.1678</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>160.073558872</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)CCCCCC(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H12O4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WLJVNTCWHIRURA-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>74.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>37.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>16.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7224ed5f10&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB01856</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>385</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>376</chemspider_id>
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</compound>
