<?xml version="1.0" encoding="UTF-8"?>
<metabolite>
  <version>1.0</version>
  <creation_date>2016-09-30 22:50:59 UTC</creation_date>
  <update_date>2020-05-20 23:09:43 UTC</update_date>
  <accession>BMDB0002084</accession>
  <secondary_accessions>
    <accession>BMDB02084</accession>
  </secondary_accessions>
  <name>Cyanide</name>
  <description/>
  <synonyms>
    <synonym>Carbon nitride ion</synonym>
    <synonym>Chuck norrisium</synonym>
    <synonym>Cyanide ion</synonym>
    <synonym>Cyanide(1-) ion</synonym>
    <synonym>Cyano</synonym>
    <synonym>Cyanure</synonym>
    <synonym>Isocyanide</synonym>
    <synonym>Prussiate</synonym>
  </synonyms>
  <chemical_formula>CHN</chemical_formula>
  <average_molecular_weight>27.0253</average_molecular_weight>
  <monisotopic_moleculate_weight>27.010899037</monisotopic_moleculate_weight>
  <iupac_name>methylidyneazanidyl</iupac_name>
  <traditional_iupac>methylidyneazanidyl</traditional_iupac>
  <cas_registry_number>57-12-5</cas_registry_number>
  <smiles>C#[N-]</smiles>
  <inchi>InChI=1S/CHN/c1-2/h1H/q-1</inchi>
  <inchikey>ATBDVLSINHAXGY-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.</description>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Organic cyanides</sub_class>
    <direct_parent>Nitriles</direct_parent>
    <alternative_parents>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic anions</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Carbonitrile</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic anion</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <experimental_properties>
    <state>Solid</state>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.74</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.06</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>methylidyneazanidyl</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>27.0253</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>27.010899037</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>C#[N-]</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>CHN</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/CHN/c1-2/h1H/q-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>ATBDVLSINHAXGY-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>23.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>7.01</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>2.31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>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>-1</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>
  </normal_concentrations>
  <foodb_id>FDB006696</foodb_id>
  <chemspider_id>5755</chemspider_id>
  <pubchem_compound_id>5975</pubchem_compound_id>
  <drugbank_id/>
  <chebi_id>17514</chebi_id>
  <phenol_explorer_compound_id/>
  <kegg_id>C00177</kegg_id>
  <knapsack_id>C00007569</knapsack_id>
  <wikipedia_id>Cyanide</wikipedia_id>
  <bigg_id>34146</bigg_id>
  <metlin_id/>
  <meta_cyc_id/>
  <pdbe_id/>
  <synthesis_reference>Furuki, Masakazu; Moriguchi, Yuzo; Akakabe, Tethuro; Kitamura, Hiroyuki.  Cyanide production with excess sludge incineration.    Hyogo-kenritsu Kogai Kenkyusho Kenkyu Hokoku  (1974),  6  31-5. </synthesis_reference>
  <general_references>
  </general_references>
  <protein_associations>
    <protein>
      <protein_accession>BMDBP00114</protein_accession>
      <name>Thiosulfate sulfurtransferase</name>
      <uniprot_id>P00586</uniprot_id>
      <gene_name>TST</gene_name>
      <protein_type>Enzyme</protein_type>
    </protein>
  </protein_associations>
</metabolite>
