<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:01:50 UTC</creation_date>
  <update_date>2026-05-14 18:58:55 UTC</update_date>
  <accession/>
  <common_name>1,3,5-Benzenetricarboxylic acid</common_name>
  <class>SmallMolecule</class>
  <description>1,3,5-Benzenetricarboxylic acid belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid has the chemical formula C9H6O6 and an average molecular weight of 210.14 g/mol. In industrial applications, the compound is used in the production of Polyamide plastics.

The compound is found in or released from 28 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, conductors or conductive bodies characterised by the conductive materials, and cores yokes or armatures, among 10 other sources. In the context of household cleaning and consumer products, it is found in soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Building and construction sources include floors, ladders, roofs, and tents or canopies. Additionally, it is present in food, food processing, and cookware, specifically regarding food preservation, the processing of meats, the preparation of wine or sparkling wine, and fermentation processes for beer.

Biologically, 1,3,5-Benzenetricarboxylic acid has two recorded protein targets. It acts as an inhibitor of Hemoglobin subunit beta (HBB) and Hemoglobin subunit alpha (HBA1).</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C9H6O6</chemical_formula>
  <average_molecular_weight>210.1403</average_molecular_weight>
  <monisotopic_moleculate_weight>210.016437924</monisotopic_moleculate_weight>
  <iupac_name>benzene-1,3,5-tricarboxylic acid</iupac_name>
  <traditional_iupac>trimesic acid</traditional_iupac>
  <cas_registry_number>554-95-0</cas_registry_number>
  <smiles>OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O</smiles>
  <inchi>InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)</inchi>
  <inchikey>QMKYBPDZANOJGF-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Tricarboxylic acids and derivatives</sub_class>
    <direct_parent>Tricarboxylic acids and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzoic acids</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoic acid or derivatives</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Tricarboxylic acid or derivatives</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>benzoic acids</descriptor>
      <descriptor>tricarboxylic 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>0.95</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.87</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>8.37e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>benzene-1,3,5-tricarboxylic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>210.1403</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>210.016437924</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C9H6O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QMKYBPDZANOJGF-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>111.9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>47.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>18.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <symptoms/>
  <treatment/>
  <drugbank_id>DB08632</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>11138</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10665</chemspider_id>
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