<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:41:56 UTC</creation_date>
  <update_date>2026-08-20 04:35:47 UTC</update_date>
  <accession/>
  <common_name>Iodipamide</common_name>
  <class>SmallMolecule</class>
  <description>Iodipamide (C20H14I6N2O6) is a chemical compound used in x-ray contrast media and iodinated pharmaceuticals. Iodipamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,140 g/mol, Iodipamide is a heavy molecule.

This compound is found in or released from three recorded sources: healthcare, pharmaceuticals and veterinary products, electrically stimulated smoking devices, and non-electric simulated smoking devices. Recorded exposure routes include intrauterine and intravenous administration. In terms of biological activity, Iodipamide has one recorded protein target as a binder of albumin (ALB).</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Iodipamid</synonym>
  </synonyms>
  <chemical_formula>C20H14I6N2O6</chemical_formula>
  <average_molecular_weight>1139.7618</average_molecular_weight>
  <monisotopic_moleculate_weight>1139.51199671</monisotopic_moleculate_weight>
  <iupac_name>3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid</iupac_name>
  <traditional_iupac>iodipamide</traditional_iupac>
  <cas_registry_number>606-17-7</cas_registry_number>
  <smiles>OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I</smiles>
  <inchi>InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)</inchi>
  <inchikey>FFINMCNLQNTKLU-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>Acylaminobenzoic acid and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>1-carboxy-2-haloaromatic compounds</alternative_parent>
      <alternative_parent>2-halobenzoic acids</alternative_parent>
      <alternative_parent>4-halobenzoic acids</alternative_parent>
      <alternative_parent>Anilides</alternative_parent>
      <alternative_parent>Aryl iodides</alternative_parent>
      <alternative_parent>Benzoic acids</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Fatty amides</alternative_parent>
      <alternative_parent>Halobenzoic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Iodobenzenes</alternative_parent>
      <alternative_parent>N-arylamides</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organoiodides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Secondary carboxylic acid amides</alternative_parent>
      <alternative_parent>Vinylogous halides</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-carboxy-2-haloaromatic compound</substituent>
      <substituent>2-halobenzoic acid</substituent>
      <substituent>2-halobenzoic acid or derivatives</substituent>
      <substituent>4-halobenzoic acid</substituent>
      <substituent>4-halobenzoic acid or derivatives</substituent>
      <substituent>Acylaminobenzoic acid or derivatives</substituent>
      <substituent>Anilide</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Aryl iodide</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxamide group</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Fatty acyl</substituent>
      <substituent>Fatty amide</substituent>
      <substituent>Halobenzene</substituent>
      <substituent>Halobenzoic acid</substituent>
      <substituent>Halobenzoic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Iodobenzene</substituent>
      <substituent>N-arylamide</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organoiodide</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Secondary carboxylic acid amide</substituent>
      <substituent>Vinylogous halide</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Iodipamide Metabolism</name>
      <smpdb_id>SMP0126892</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Iodipamide Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0143901</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>8.25</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.42</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.57</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.06e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>8.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>2.03</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-{5-[(3-carboxy-2,4,6-triiodophenyl)carbamoyl]pentanamido}-2,4,6-triiodobenzoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>1139.7618</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>1139.51199671</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)C1=C(I)C(NC(=O)CCCCC(=O)NC2=C(I)C=C(I)C(C(O)=O)=C2I)=C(I)C=C1I</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C20H14I6N2O6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FFINMCNLQNTKLU-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>132.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>183.98</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>69.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>9</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</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:0x00007f7224c45340&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB04711</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3739</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>3608</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
