<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-08-31 15:13:28 UTC</creation_date>
  <update_date>2026-08-31 15:13:28 UTC</update_date>
  <accession/>
  <common_name>3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid</common_name>
  <class>SmallMolecule</class>
  <description>3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid is a chemical compound with the formula C30H24Cl2N2O8S2. With an average molecular weight of 675.60 g/mol, 3-[[6,7-dichloro-4-(2,6-dimethyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-2,4-dimethylbenzenesulfonic acid is a heavy molecule.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C30H24Cl2N2O8S2</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>674.0351135</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>CC1=C(C(=C(C=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C=CC(=C4C)S(=O)(=O)O)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl</smiles>
  <inchi>InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)</inchi>
  <inchikey>CHVFVGBVVVTYNJ-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>7.3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>674.0351135</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=C(C(=C(C=C1)S(=O)(=O)O)C)NC2=C3C(=C(C=C2)NC4=C(C=CC(=C4C)S(=O)(=O)O)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C30H24Cl2N2O8S2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C30H24Cl2N2O8S2/c1-13-5-9-23(43(37,38)39)15(3)27(13)33-21-7-8-22(34-28-14(2)6-10-24(16(28)4)44(40,41)42)26-25(21)29(35)17-11-19(31)20(32)12-18(17)30(26)36/h5-12,33-34H,1-4H3,(H,37,38,39)(H,40,41,42)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CHVFVGBVVVTYNJ-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:0x00007f3baee7e398&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>174960</pubchem_compound_id>
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  <wikipidia/>
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</compound>
