<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2020-02-10 19:47:42 UTC</creation_date>
  <update_date>2020-06-04 20:37:21 UTC</update_date>
  <accession>BMDB0063721</accession>
  <secondary_accessions>
    <accession>BMDB63721</accession>
  </secondary_accessions>
  <name>Sodium Chloride</name>
  <description/>
  <synonyms>
    <synonym>Chlorure de sodium</synonym>
    <synonym>Cloruro sodico</synonym>
    <synonym>Common salt</synonym>
    <synonym>Halite</synonym>
    <synonym>Kochsalz</synonym>
    <synonym>NaCl</synonym>
    <synonym>Natrii chloridum</synonym>
    <synonym>Natriumchlorid</synonym>
    <synonym>Rock salt</synonym>
    <synonym>Salt</synonym>
    <synonym>Table salt</synonym>
    <synonym>Adsorbanac</synonym>
    <synonym>Sodium chloride, (22)na</synonym>
    <synonym>Sodium chloride, (24)nacl</synonym>
    <synonym>Saline solution</synonym>
  </synonyms>
  <chemical_formula>ClNa</chemical_formula>
  <average_molecular_weight>58.443</average_molecular_weight>
  <monisotopic_moleculate_weight>57.958622382</monisotopic_moleculate_weight>
  <iupac_name>sodium chloride</iupac_name>
  <traditional_iupac>sodium chloride</traditional_iupac>
  <cas_registry_number>7647-14-5</cas_registry_number>
  <smiles>[Na+].[Cl-]</smiles>
  <inchi>InChI=1S/ClH.Na/h1H;/q;+1/p-1</inchi>
  <inchikey>FAPWRFPIFSIZLT-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkali metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is an alkali metal.</description>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkali metal salts</class>
    <sub_class>Alkali metal chlorides</sub_class>
    <direct_parent>Alkali metal chlorides</direct_parent>
    <alternative_parents>
      <alternative_parent>Inorganic chloride salts</alternative_parent>
      <alternative_parent>Inorganic sodium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkali metal chloride</substituent>
      <substituent>Inorganic chloride salt</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Inorganic sodium salt</substituent>
    </substituents>
    <molecular_framework/>
    <external_descriptors>
      <external_descriptor>inorganic chloride</external_descriptor>
      <external_descriptor>inorganic sodium salt</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state/>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>0.26</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-0.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.09</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>sodium chloride</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>58.443</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>57.958622382</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].[Cl-]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>ClNa</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/ClH.Na/h1H;/q;+1/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>FAPWRFPIFSIZLT-UHFFFAOYSA-M</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>1.78</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>1</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>
  </spectra>
  <normal_concentrations>
    <concentration>
      <biospecimen>Blood</biospecimen>
      <concentration_value>72891.535 - 93424.362</concentration_value>
      <concentration_units>uM</concentration_units>
      <comment>Detected by procedure of Folin and Wu (1919)</comment>
      <references>
        <reference>
          <reference_text>Arthur K. Anderson, Howard E. Gayley, Avery D. Pratt. Studies on the Chemical Composition of Bovine Blood. J. Dairy Science (1930) 13(4):336-348   doi: 10.3168/jds.S0022-0302(30)93530-8</reference_text>
          <pubmed_id/>
        </reference>
      </references>
    </concentration>
  </normal_concentrations>
  <foodb_id>FDB013288</foodb_id>
  <drugbank_id>DB09153</drugbank_id>
  <chemspider_id>5044</chemspider_id>
  <pubchem_compound_id/>
  <kegg_id>C13563</kegg_id>
  <chebi_id>26710</chebi_id>
  <wikipedia_id>Sodium_Chloride</wikipedia_id>
  <meta_cyc_id>NACL</meta_cyc_id>
  <phenol_explorer_compound_id/>
  <knapsack_id/>
  <bigg_id/>
  <metlin_id/>
  <pdbe_id/>
  <synthesis_reference/>
  <general_references>
  </general_references>
  <protein_associations>
  </protein_associations>
</metabolite>
