<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-15 17:40:46 UTC</creation_date>
  <update_date>2026-05-14 20:39:31 UTC</update_date>
  <accession/>
  <common_name>Ioxabrolic acid</common_name>
  <class>SmallMolecule</class>
  <description>Ioxabrolic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C24H21Br3I3N5O8. With an average molecular weight of 1,128 g/mol, Ioxabrolic acid is a heavy molecule. It is further classified as part of the benzenoids superclass.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C24H21Br3I3N5O8</chemical_formula>
  <average_molecular_weight>1127.884</average_molecular_weight>
  <monisotopic_moleculate_weight>1124.60744</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>96191-65-0</cas_registry_number>
  <smiles>CNC(=O)C1=C(Br)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(Br)C(N(C)C(C)=O)=C1Br</smiles>
  <inchi>InChI=1S/C24H21Br3I3N5O8/c1-7(37)35(3)20-14(26)9(21(39)31-2)13(25)10(15(20)27)22(40)33-6-8(38)34-19-17(29)11(23(41)32-4-5-36)16(28)12(18(19)30)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,41)(H,33,40)(H,34,38)(H,42,43)</inchi>
  <inchikey>OJCPHFBLBNKCNX-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/>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>1127.884</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>1124.60744</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CNC(=O)C1=C(Br)C(C(=O)NCC(=O)NC2=C(I)C(C(O)=O)=C(I)C(C(=O)NCCO)=C2I)=C(Br)C(N(C)C(C)=O)=C1Br</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C24H21Br3I3N5O8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C24H21Br3I3N5O8/c1-7(37)35(3)20-14(26)9(21(39)31-2)13(25)10(15(20)27)22(40)33-6-8(38)34-19-17(29)11(23(41)32-4-5-36)16(28)12(18(19)30)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,41)(H,33,40)(H,34,38)(H,42,43)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>OJCPHFBLBNKCNX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <symptoms/>
  <treatment/>
  <drugbank_id>DB20915</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3038468</pubchem_compound_id>
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