<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 04:59:55 UTC</creation_date>
  <update_date>2026-05-14 19:27:40 UTC</update_date>
  <accession/>
  <common_name>phloroglucinol</common_name>
  <class>SmallMolecule</class>
  <description>phloroglucinol belongs to the benzenetriols and derivatives, a subclass of phenols within the organic compounds. This benzenoid compound has the chemical formula C6H6O3 and an average molecular weight of 126.11 g/mol. In industrial applications, phloroglucinol is used as a dye.

The compound is found in or released from 25 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, communication cables or conductors, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials, among seven other sources. In the context of food, food processing and cookware, it is linked to fermentation processes for beer, food preservation, the preparation of malt, wort, wine or sparkling wine, and two additional sources. Household cleaning and consumer products containing the compound include soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Additionally, phloroglucinol is found in indoor air, representing the air, dust and atmospheric transport category. The recorded exposure route for this substance is inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>1,3,5-Trihydroxybenzene</synonym>
  </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-1,3,5-triol</iupac_name>
  <traditional_iupac>phloroglucinol</traditional_iupac>
  <cas_registry_number>108-73-6</cas_registry_number>
  <smiles>OC1=CC(O)=CC(O)=C1</smiles>
  <inchi>InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H</inchi>
  <inchikey>QCDYQQDYXPDABM-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>Phloroglucinols 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>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Phloroglucinol derivative</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>
    <property>
      <kind>logp</kind>
      <value>1.06</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.55</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.58e+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>9.13</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-5.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>benzene-1,3,5-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)=CC(O)=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/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QCDYQQDYXPDABM-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>11.69</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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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72237e8168&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB12944</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>359</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>352</chemspider_id>
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</compound>
