<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:33:53 UTC</creation_date>
  <update_date>2026-04-04 15:48:11 UTC</update_date>
  <accession/>
  <common_name>Xanthone</common_name>
  <class>SmallMolecule</class>
  <description>Xanthone is an organic compound with the chemical formula C13H8O2 and an average molecular weight of 196.21 g/mol. Xanthone belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds.

This compound is associated with 23 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 10 other sources. It is also identified in household cleaning and consumer products, specifically within bleaching agents, soap detergents, perfumes within detergents and soaps, and other smoking requisites. Additionally, xanthone is linked to food, food processing and cookware, including meat processing and food preservation. Other recorded sources include ladders in building and construction, as well as indoor air in the category of air, dust and atmospheric transport. The recorded route of exposure for this compound is inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>9H-xanthen-9-one</synonym>
  </synonyms>
  <chemical_formula>C13H8O2</chemical_formula>
  <average_molecular_weight>196.205</average_molecular_weight>
  <monisotopic_moleculate_weight>196.052429498</monisotopic_moleculate_weight>
  <iupac_name>9H-xanthen-9-one</iupac_name>
  <traditional_iupac>xanthone</traditional_iupac>
  <cas_registry_number>90-47-1</cas_registry_number>
  <smiles>O=C1C2=CC=CC=C2OC2=CC=CC=C12</smiles>
  <inchi>InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H</inchi>
  <inchikey>JNELGWHKGNBSMD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Benzopyrans</class>
    <sub_class>1-benzopyrans</sub_class>
    <direct_parent>Xanthones</direct_parent>
    <alternate_parents>
      <alternative_parent>Benzenoids</alternative_parent>
      <alternative_parent>Chromones</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Pyranones and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Chromone</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Pyran</substituent>
      <substituent>Pyranone</substituent>
      <substituent>Xanthone</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>xanthones</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>3.11</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.92e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.96</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>9H-xanthen-9-one</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>196.205</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>196.052429498</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>O=C1C2=CC=CC=C2OC2=CC=CC=C12</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C13H8O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JNELGWHKGNBSMD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>26.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>56.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>20.32</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</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/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72269adf40&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7020</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6753</chemspider_id>
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</compound>
