<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-14 19:35:19 UTC</creation_date>
  <update_date>2026-05-14 19:38:23 UTC</update_date>
  <accession/>
  <common_name>Phloxine B</common_name>
  <class>SmallMolecule</class>
  <description>Phloxine B is an organoheterocyclic compound with the chemical formula C20H2Br4Cl4Na2O5. Phloxine B belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. With an average molecular weight of 829.63 g/mol, Phloxine B is a heavy molecule.

This compound is utilized as an industrial dye. It has been identified in four recorded sources, including food, food processing and cookware, specifically in the treatment of hops. Additionally, Phloxine B is found in electrical and electronic equipment, such as antennas, amplifiers, and gas filled discharge tubes with solid cathode.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C20H2Br4Cl4Na2O5</chemical_formula>
  <average_molecular_weight>829.63</average_molecular_weight>
  <monisotopic_moleculate_weight>829.51147</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>18472-87-2</cas_registry_number>
  <smiles>C1=C2C(=C(C(=C1Br)[O-])Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)[O-])Br.[Na+].[Na+]</smiles>
  <inchi>InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2</inchi>
  <inchikey>GVKCHTBDSMQENH-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Phloxine B Drug Metabolism</name>
      <smpdb_id>SMP0130651</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Phloxine B Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0145031</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>8.16</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>829.63</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>829.51147</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C1=C2C(=C(C(=C1Br)[O-])Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)[O-])Br.[Na+].[Na+]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C20H2Br4Cl4Na2O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C20H4Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>GVKCHTBDSMQENH-UHFFFAOYSA-L</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:0x00007f721f2eca00&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB13911</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6433718</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
  <targets>
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</compound>
