<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-30 03:24:10 UTC</creation_date>
  <update_date>2026-08-30 03:24:10 UTC</update_date>
  <accession/>
  <common_name>1-amino-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid</common_name>
  <class>SmallMolecule</class>
  <description>1-amino-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid is a chemical compound with the formula C21H16N2O8S2. It has an average molecular weight of 488.50 g/mol.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C21H16N2O8S2</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>488.0348078</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>6247-36-5</cas_registry_number>
  <smiles>CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O</smiles>
  <inchi>InChI=1S/C21H16N2O8S2/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)</inchi>
  <inchikey>ZXJLRDYNAAGYLU-UHFFFAOYSA-N</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/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>488.0348078</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H16N2O8S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H16N2O8S2/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ZXJLRDYNAAGYLU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f724414e2f0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>62607</pubchem_compound_id>
  <chembl_id/>
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  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
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  <pdb_id/>
  <wikipidia/>
  <general_references/>
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</compound>
