<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 22:28:40 UTC</creation_date>
  <update_date>2026-03-26 19:29:53 UTC</update_date>
  <accession/>
  <common_name>1,2,4-Trihydroxybenzene</common_name>
  <class>SmallMolecule</class>
  <description>1,2,4-Trihydroxybenzene is an organic compound with the chemical formula C6H6O3 and an average molecular weight of 126.11 g/mol. 1,2,4-Trihydroxybenzene belongs to the benzenetriols and derivatives, a subclass of phenols within the organic compounds. Within the broader classification of chemical substances, it is categorized as part of the benzenoids superclass.

This compound is utilized industrially as a dye. It has been identified in 14 recorded sources across several categories. In the realm of electrical and electronic equipment, it is found in electrodes, gas filled discharge tubes with solid cathode, electrically stimulated smoking devices, electric switches, and conductors or conductive bodies characterised by the conductive materials, among three others. It is also present in various household cleaning and consumer products, including soap detergents, perfumes within detergents and soaps, bleaching agents, tobacco smoke filters, and cigar cigarettes. Additionally, 1,2,4-Trihydroxybenzene is associated with food, food processing, and cookware, where it is used for food preservation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C6H6O3</chemical_formula>
  <average_molecular_weight>126.11</average_molecular_weight>
  <monisotopic_moleculate_weight>126.031694058</monisotopic_moleculate_weight>
  <iupac_name>benzene-1,2,4-triol</iupac_name>
  <traditional_iupac>1,2,4-benzenetriol</traditional_iupac>
  <cas_registry_number>533-73-3</cas_registry_number>
  <smiles>OC1=CC(O)=C(O)C=C1</smiles>
  <inchi>InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H</inchi>
  <inchikey>GGNQRNBDZQJCCN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Phenols</class>
    <sub_class>Benzenetriols and derivatives</sub_class>
    <direct_parent>Hydroxyquinols and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Polyols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxyquinol derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Polyol</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>benzenetriol</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.46</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.41e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.39</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>benzene-1,2,4-triol</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>126.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>126.031694058</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC1=CC(O)=C(O)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H6O3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GGNQRNBDZQJCCN-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>60.69</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>11.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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>
  </predicted_properties>
  <route_of_exposure/>
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  <lethaldose/>
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  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>10787</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10331</chemspider_id>
  <kegg_id/>
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</compound>
