<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:34:45 UTC</creation_date>
  <update_date>2020-06-04 20:45:05 UTC</update_date>
  <accession>BMDB0000675</accession>
  <secondary_accessions>
    <accession>BMDB00675</accession>
  </secondary_accessions>
  <name>Iodine</name>
  <description>Iodine, also known as I2 or Jod, belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas. Iodine exists as a solid, possibly soluble (in water), and possibly neutral molecule. Iodine exists in all living organisms, ranging from bacteria to humans. In cattle, iodine is involved in the metabolic pathway called thyroid hormone synthesis pathway. Iodine is a potentially toxic compound.</description>
  <synonyms>
    <synonym>I2</synonym>
    <synonym>Jod</synonym>
    <synonym>Molecular iodine</synonym>
    <synonym>Diiodine</synonym>
    <synonym>Cadex</synonym>
    <synonym>Iode</synonym>
    <synonym>Iodine-molecule</synonym>
    <synonym>Iodio</synonym>
    <synonym>Iodum</synonym>
    <synonym>Jood</synonym>
    <synonym>Tincture iodine</synonym>
    <synonym>Iodine 127</synonym>
    <synonym>Iodine-127</synonym>
    <synonym>Iodine</synonym>
  </synonyms>
  <chemical_formula>I2</chemical_formula>
  <average_molecular_weight>253.8089</average_molecular_weight>
  <monisotopic_moleculate_weight>253.80893684</monisotopic_moleculate_weight>
  <iupac_name>diiodine</iupac_name>
  <traditional_iupac>iodine</traditional_iupac>
  <cas_registry_number>7553-56-2</cas_registry_number>
  <smiles>II</smiles>
  <inchi>InChI=1S/I2/c1-2</inchi>
  <inchikey>PNDPGZBMCMUPRI-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Homogeneous non-metal compounds</super_class>
    <class>Homogeneous halogens</class>
    <sub_class/>
    <direct_parent>Homogeneous halogens</direct_parent>
    <alternative_parents>
    </alternative_parents>
    <substituents>
      <substituent>Homogeneous halogen</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>an inorganic compound</external_descriptor>
      <external_descriptor>diatomic iodine</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
    <property>
      <kind>melting_point</kind>
      <value>113.6 °C</value>
      <source/>
    </property>
    <property>
      <kind>water_solubility</kind>
      <value>0.33 mg/mL at 25 °C</value>
      <source/>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.49</value>
      <source>HANSCH,C ET AL. (1995)</source>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>diiodine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>253.8089</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>253.80893684</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>II</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>I2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/I2/c1-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PNDPGZBMCMUPRI-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>26.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>number_of_rings</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>bioavailability</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rule_of_five</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>ghose_filter</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>veber_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mddr_like_rule</kind>
      <value>Yes</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>18429</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>162912</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25643</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25644</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>25645</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32201</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32202</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>32203</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2530635</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2530636</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2530637</spectrum_id>
    </spectrum>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0867</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>From Niger</comment>
      <references>
        <reference>
          <reference_text>Aquaron R, Aquaron C, Daouda H, Madi N, Roux F, Bisset JP: [Study of two goitrous endemic areas in Niger: Belley-Koira and Tiguey-Tallawal]. Ann Endocrinol (Paris). 1990;51(5-6):231-40.</reference_text>
          <pubmed_id>1966663</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.827</concentration_value>
      <concentration_units>uM</concentration_units>
      <references>
        <reference>
          <reference_text>Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113   doi: 10.1016/j.smallrumres.2006.09.013</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.0236 - 0.130</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Raw milk from Morrocco</comment>
      <references>
        <reference>
          <reference_text>Aquaron R, Zarrouck K, el Jarari M, Ababou R, Talibi A, Ardissone JP: Endemic goiter in Morocco (Skoura-Toundoute areas in the high atlas). J Endocrinol Invest. 1993 Jan;16(1):9-14.</reference_text>
          <pubmed_id>8445160</pubmed_id>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.705</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, partly skim, conventional (not organic), 1.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.355</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, partly skim, organic, 1.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.957</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Skim milk</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.918</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, skim, 0.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.355</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, skim, organic</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.957</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, 3.5, (UHT), % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.957</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, conventional (not organic), 3.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
    <concentration>
      <biospecimen>Milk</biospecimen>
      <concentration_value>0.658</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Milk, whole, organic, 3.5 % fat</comment>
      <references>
        <reference>
          <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
        </reference>
      </references>
    </concentration>
  </normal_concentrations>
  <drugbank_id>DB05382</drugbank_id>
  <foodb_id>FDB003635</foodb_id>
  <kegg_id>C01382</kegg_id>
  <pubchem_compound_id>807</pubchem_compound_id>
  <chemspider_id/>
  <pdbe_id/>
  <chebi_id>17606</chebi_id>
  <meta_cyc_id/>
  <knapsack_id/>
  <wikipedia_id>Iodine</wikipedia_id>
  <phenol_explorer_compound_id/>
  <bigg_id/>
  <metlin_id/>
  <synthesis_reference/>
  <general_references>
    <reference>
      <reference_text>Aquaron R, Aquaron C, Daouda H, Madi N, Roux F, Bisset JP: [Study of two goitrous endemic areas in Niger: Belley-Koira and Tiguey-Tallawal]. Ann Endocrinol (Paris). 1990;51(5-6):231-40.</reference_text>
      <pubmed_id>1966663</pubmed_id>
    </reference>
    <reference>
      <reference_text>Aquaron R, Zarrouck K, el Jarari M, Ababou R, Talibi A, Ardissone JP: Endemic goiter in Morocco (Skoura-Toundoute areas in the high atlas). J Endocrinol Invest. 1993 Jan;16(1):9-14.</reference_text>
      <pubmed_id>8445160</pubmed_id>
    </reference>
    <reference>
      <reference_text>Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113   doi: 10.1016/j.smallrumres.2006.09.013</reference_text>
    </reference>
    <reference>
      <reference_text>Fooddata+, The Technical University of Denmark (DTU): https://frida.fooddata.dk/QueryFood.php?fn=milk&amp;lang=en</reference_text>
    </reference>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
