<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:26:02 UTC</creation_date>
  <update_date>2026-04-05 17:05:22 UTC</update_date>
  <accession/>
  <common_name>1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt</common_name>
  <class>SmallMolecule</class>
  <description>1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt is an organoheterocyclic compound with the formula C3N3Na3S3 and an average molecular weight of 243.20 g/mol. 1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt belongs to the 1,3,5-triazines, a subclass of triazines within the organic compounds. This substance has been identified in drinking water and water supply sources. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Trisodium 2,4,6-trithioxo-1,3,5-triazinane-1,3,5-triide</synonym>
    <synonym>trisodium trisulfanylidene-1,3,5-triazinane-1,3,5-triide</synonym>
  </synonyms>
  <chemical_formula>C3N3Na3S3</chemical_formula>
  <average_molecular_weight>243.2</average_molecular_weight>
  <monisotopic_moleculate_weight>242.89474337</monisotopic_moleculate_weight>
  <iupac_name>trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide</iupac_name>
  <traditional_iupac>trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide</traditional_iupac>
  <cas_registry_number>17766-26-6</cas_registry_number>
  <smiles>[Na+].[Na+].[Na+].[S-]C1=NC([S-])=NC([S-])=N1</smiles>
  <inchi>InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;/q;3*+1/p-3</inchi>
  <inchikey>NYVOYAFUSJONHU-UHFFFAOYSA-K</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Triazines</class>
    <sub_class>1,3,5-triazines</sub_class>
    <direct_parent>1,3,5-triazines</direct_parent>
    <alternate_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organic zwitterions</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfur compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3,5-triazine</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organic zwitterion</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfur compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</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>logp</kind>
      <value>1.00</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.29</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.26e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>7.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>243.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>242.89474337</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].[Na+].[Na+].[S-]C1=NC([S-])=NC([S-])=N1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3N3Na3S3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;/q;3*+1/p-3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>NYVOYAFUSJONHU-UHFFFAOYSA-K</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>38.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>37.88</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>15.59</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>3</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>
  </predicted_properties>
  <route_of_exposure/>
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  <use_source/>
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  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7221e07780&gt;</health_effects>
  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6099917</pubchem_compound_id>
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</compound>
