<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:30:09 UTC</creation_date>
  <update_date>2026-04-16 22:40:50 UTC</update_date>
  <accession/>
  <common_name>ULTRAMARINE BLUE</common_name>
  <class>SmallMolecule</class>
  <description>ULTRAMARINE BLUE is an inorganic compound with the chemical formula Al6Na8O24S3Si6. ULTRAMARINE BLUE belongs to the post-transition metal silicates, a subclass of post-transition metal oxoanionic compounds within the inorganic compounds. With an average molecular weight of 994.47 g/mol, ULTRAMARINE BLUE is a heavy molecule.

This substance is utilized as an industrial dye and an industrial pigment. It is used in various plastics, including polyvinyl chloride, polystyrene, low-density polyethylene, and high-density polyethylene. ULTRAMARINE BLUE is found in or released from thirteen recorded sources. Within the category of household items, it is found in key rings, while in household cleaning and consumer products, it appears in tobacco pipes and pipe accessories. It is also utilized in electrical and electronic equipment, specifically in selectors, antennas, gas filled discharge tubes with solid cathode, and electric hearing aids. Additionally, the compound is present in building and construction materials, including roofs, ceilings, fencing, stairs and ramps, sunshades awnings or outside screens, and one other source.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>C.I. Pigment Blue 29</synonym>
  </synonyms>
  <chemical_formula>Al6Na8O24S3Si6</chemical_formula>
  <average_molecular_weight>994.47</average_molecular_weight>
  <monisotopic_moleculate_weight>993.4631089</monisotopic_moleculate_weight>
  <iupac_name>hexaaluminium(3+) ion octasodium trisulfane-1,3-diide hexasilicate</iupac_name>
  <traditional_iupac>hexaaluminium(3+) ion octasodium trisulfide(2-) hexaorthosilicate</traditional_iupac>
  <cas_registry_number>57455-37-5</cas_registry_number>
  <smiles>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]</smiles>
  <inchi>InChI=1S/6Al.8Na.6O4Si.H2S3/c;;;;;;;;;;;;;;6*1-5(2,3)4;1-3-2/h;;;;;;;;;;;;;;;;;;;;1-2H/q6*+3;8*+1;6*-4;/p-2</inchi>
  <inchikey>IRERQBUNZFJFGC-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Post-transition metal oxoanionic compounds</class>
    <sub_class>Post-transition metal silicates</sub_class>
    <direct_parent>Post-transition metal silicates</direct_parent>
    <alternate_parents>
      <alternative_parent>Inorganic oxides</alternative_parent>
      <alternative_parent>Inorganic sodium salts</alternative_parent>
      <alternative_parent>Inorganic sulfides</alternative_parent>
      <alternative_parent>Metalloid salts</alternative_parent>
      <alternative_parent>Miscellaneous silicates</alternative_parent>
      <alternative_parent>Post-transition metal salts</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Inorganic metalloid salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic post-transition metal salt</substituent>
      <substituent>Inorganic salt</substituent>
      <substituent>Inorganic sodium salt</substituent>
      <substituent>Inorganic sulfide</substituent>
      <substituent>Post-transition metal silicate</substituent>
      <substituent>Silicate</substituent>
    </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>logp</kind>
      <value>-2.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>9.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>hexaaluminium(3+) ion octasodium trisulfane-1,3-diide hexasilicate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>994.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>993.4631089</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>Al6Na8O24S3Si6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/6Al.8Na.6O4Si.H2S3/c;;;;;;;;;;;;;;6*1-5(2,3)4;1-3-2/h;;;;;;;;;;;;;;;;;;;;1-2H/q6*+3;8*+1;6*-4;/p-2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IRERQBUNZFJFGC-UHFFFAOYSA-L</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>92.24</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>5.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>5.14</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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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  <metabolism/>
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  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f92b060&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>71587188</pubchem_compound_id>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
