<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:14 UTC</creation_date>
  <update_date>2015-07-20 22:34:38 UTC</update_date>
  <accession>FDB010664</accession>
  <name>Calcium hydrogen sulfite</name>
  <description>Preservative

Calcium bisulfite (calcium bisulphite) is an inorganic compound which is the salt of calcium cation and bisulfite anion. As a food additive it is used as a preservative under the E number E227.</description>
  <synonyms>
    <synonym>Calcium bisulfite</synonym>
    <synonym>Calcium hydrogensulphite</synonym>
    <synonym>Calcium sulfite (Ca(HSO3)2)</synonym>
    <synonym>Calcium sulfite (Ca(HSO3)2) (7CI)</synonym>
    <synonym>E227</synonym>
    <synonym>Sulfurous acid calcium salt (2:1)</synonym>
    <synonym>Sulfurous acid, calcium salt (2:1)</synonym>
  </synonyms>
  <chemical_formula>CaH2O6S2</chemical_formula>
  <average_molecular_weight>202.22</average_molecular_weight>
  <monisotopic_moleculate_weight>201.891870331</monisotopic_moleculate_weight>
  <iupac_name>calcium disulfonate</iupac_name>
  <traditional_iupac>calcium disulfonate</traditional_iupac>
  <cas_registry_number>13780-03-5</cas_registry_number>
  <smiles>[Ca++].[O-]S(=O)=O.[O-]S(=O)=O</smiles>
  <inchi>InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*4H,(H,1,2,3)/q+2;;/p-2</inchi>
  <inchikey>YDGNSMQWAPGGTH-UHFFFAOYSA-L</inchikey>
  <taxonomy>
    <description> belongs to the class of inorganic compounds known as alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.</description>
    <direct_parent>Alkaline earth metal oxides</direct_parent>
    <kingdom>Inorganic compounds</kingdom>
    <super_class>Mixed metal/non-metal compounds</super_class>
    <class>Alkaline earth metal organides</class>
    <sub_class>Alkaline earth metal oxides</sub_class>
    <molecular_framework/>
    <alternative_parents>
      <alternative_parent>Inorganic calcium salts</alternative_parent>
      <alternative_parent>Inorganic oxides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Alkaline earth metal oxide</substituent>
      <substituent>Inorganic calcium salt</substituent>
      <substituent>Inorganic oxide</substituent>
      <substituent>Inorganic salt</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-0.95</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>calcium disulfonate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>202.22</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>201.891870331</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Ca++].[O-]S(=O)=O.[O-]S(=O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>CaH2O6S2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*4H,(H,1,2,3)/q+2;;/p-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>YDGNSMQWAPGGTH-UHFFFAOYSA-L</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>57.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>10.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>5.31</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>1</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>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
