<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:07:23 UTC</creation_date>
  <update_date>2025-11-18 23:03:15 UTC</update_date>
  <accession>FDB006967</accession>
  <name>Anthracene</name>
  <description>Anthracene, also known as anthrazen or anthracene, sodium salt, ion (1-), is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Anthracene can be found in sorrel, which makes anthracene a potential biomarker for the consumption of this food product. Anthracene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Anthracene is a solid polycyclic aromatic hydrocarbon (PAH) of formula C14H10, consisting of three fused benzene rings. It is a component of coal tar. Anthracene is used in the production of the red dye alizarin and other dyes. Anthracene is colorless but exhibits a blue (400-500 nm peak) fluorescence under ultraviolet radiation . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB).</description>
  <synonyms>
    <synonym>(2h10)anthracene</synonym>
    <synonym>ACEN</synonym>
    <synonym>Acene</synonym>
    <synonym>Acenes</synonym>
    <synonym>Anthracen</synonym>
    <synonym>Anthracen(german)</synonym>
    <synonym>Anthracene oil</synonym>
    <synonym>Anthracene oil (coal tar fraction)</synonym>
    <synonym>ANTHRACENE- D10</synonym>
    <synonym>Anthracene, pure</synonym>
    <synonym>Anthracene, scintillator</synonym>
    <synonym>anthracene, sodium salt, ion (1-)</synonym>
    <synonym>Anthracin</synonym>
    <synonym>Anthrazen</synonym>
    <synonym>AZEN</synonym>
    <synonym>Bis-alkylamino anthracene</synonym>
    <synonym>Coal tar pitch volatiles: anthracene</synonym>
    <synonym>Coal tar pitch volatiles:anthracene</synonym>
    <synonym>Green oil</synonym>
    <synonym>P-naphthalene</synonym>
    <synonym>Paranaphthalene</synonym>
    <synonym>Polyacenes</synonym>
    <synonym>Sterilite hop defoliant</synonym>
    <synonym>Tetra Olive N2G</synonym>
  </synonyms>
  <chemical_formula>C14H10</chemical_formula>
  <average_molecular_weight>178.2292</average_molecular_weight>
  <monisotopic_moleculate_weight>178.07825032</monisotopic_moleculate_weight>
  <iupac_name>anthracene</iupac_name>
  <traditional_iupac>anthracene</traditional_iupac>
  <cas_registry_number>120-12-7</cas_registry_number>
  <smiles>C1=CC2=CC3=CC=CC=C3C=C2C=C1</smiles>
  <inchi>InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H</inchi>
  <inchikey>MWPLVEDNUUSJAV-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.</description>
    <direct_parent>Anthracenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Anthracenes</class>
    <sub_class/>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Aromatic hydrocarbons</alternative_parent>
      <alternative_parent>Polycyclic hydrocarbons</alternative_parent>
      <alternative_parent>Unsaturated hydrocarbons</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Anthracene</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Aromatic hydrocarbon</substituent>
      <substituent>Hydrocarbon</substituent>
      <substituent>Polycyclic hydrocarbon</substituent>
      <substituent>Unsaturated hydrocarbon</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>acene</external_descriptor>
      <external_descriptor>anthracenes</external_descriptor>
      <external_descriptor>ortho-fused tricyclic hydrocarbon</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.56</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.84e-04 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>215.0 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>anthracene</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>178.2292</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>178.07825032</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>C1=CC2=CC3=CC=CC=C3C=C2C=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C14H10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>MWPLVEDNUUSJAV-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>58.96</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>20.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>0</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2182</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::NmrOneD</type>
      <spectrum_id>2872</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::EiMs</type>
      <spectrum_id>163</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>113692</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>127516</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108405</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108406</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>108407</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175623</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175624</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>175625</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415820</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415821</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415822</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415823</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415824</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3415825</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id>35298</chebi_id>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Carrot</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Daucus carota ssp. sativus</name_scientific>
      <ncbi_taxonomy_id>79200</ncbi_taxonomy_id>
      <average_value>0.0</average_value>
      <max_value>0.0</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Lettuce</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Lactuca sativa</name_scientific>
      <ncbi_taxonomy_id>4236</ncbi_taxonomy_id>
      <average_value>0.0</average_value>
      <max_value>0.0</max_value>
      <min_value>0.0</min_value>
      <unit>mg/100 g</unit>
    </food>
    <food>
      <name>Sorrel</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Rumex acetosa</name_scientific>
      <ncbi_taxonomy_id>41241</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
