<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:09:21 UTC</creation_date>
  <update_date>2015-07-20 22:36:10 UTC</update_date>
  <accession>FDB010885</accession>
  <name>Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulfoniate</name>
  <description>Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulfoniate is a food pigment.</description>
  <synonyms>
    <synonym>1008 Orange</synonym>
    <synonym>Acid bright orange ZH</synonym>
    <synonym>Acid brilliant orange ZH</synonym>
    <synonym>Acidine orange GN</synonym>
    <synonym>Acilan orange g</synonym>
    <synonym>Acilan Ponceau 4GBL</synonym>
    <synonym>Amacid brilliant orange</synonym>
    <synonym>Brilliant orange</synonym>
    <synonym>Brilliant orange g</synonym>
    <synonym>Brilliant orange GN</synonym>
    <synonym>Brilliant orange gn type 8019</synonym>
    <synonym>C.I. Acid Orange 12</synonym>
    <synonym>C.I. acid orange 12, monosodium salt</synonym>
    <synonym>C.I. Food Orange 1</synonym>
    <synonym>Crocein orange</synonym>
    <synonym>Croceine orange</synonym>
    <synonym>Croceine orange 2g</synonym>
    <synonym>Croceine orange en</synonym>
    <synonym>Croceine orange y</synonym>
    <synonym>Food orange No. 1</synonym>
    <synonym>Helio orange cag</synonym>
    <synonym>Hexacol orange RN</synonym>
    <synonym>Hispacid orange CG</synonym>
    <synonym>Kiton brilliant orange g</synonym>
    <synonym>Kiton Ponceau 4G</synonym>
    <synonym>Lutetia Orange 2JR</synonym>
    <synonym>Monolite orange c</synonym>
    <synonym>Orange g food grade</synonym>
    <synonym>Orange LZS</synonym>
    <synonym>Orange RN</synonym>
    <synonym>Ponceau 4G</synonym>
    <synonym>Segnale light orange GR</synonym>
    <synonym>Siloton orange GR</synonym>
    <synonym>Sodium 6-hydroxy-5-(phenylazo)-2-naphthalenesulfoniate</synonym>
    <synonym>Tertracid Brilliant Orange P4G</synonym>
  </synonyms>
  <chemical_formula>C16H11N2NaO4S</chemical_formula>
  <average_molecular_weight>350.324</average_molecular_weight>
  <monisotopic_moleculate_weight>350.033722215</monisotopic_moleculate_weight>
  <iupac_name>sodium (5Z)-6-oxo-5-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulfonate</iupac_name>
  <traditional_iupac>sodium (5Z)-6-oxo-5-(2-phenylhydrazin-1-ylidene)naphthalene-2-sulfonate</traditional_iupac>
  <cas_registry_number>1934-20-9</cas_registry_number>
  <smiles>[Na+].[O-]S(=O)(=O)C1=CC=C2C(C=CC(=O)\C2=N/NC2=CC=CC=C2)=C1</smiles>
  <inchi>InChI=1S/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,17H,(H,20,21,22);/q;+1/p-1/b18-16-;</inchi>
  <inchikey>MWRMYQCXIXUBGJ-FTUZMNKQSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.</description>
    <direct_parent>Naphthalenes</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class/>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-sulfo,2-unsubstituted aromatic compounds</alternative_parent>
      <alternative_parent>Cyclic ketones</alternative_parent>
      <alternative_parent>Hydrazones</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic sodium salts</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Phenylhydrazines</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-sulfo,2-unsubstituted aromatic compound</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Arylsulfonic acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Hydrazone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Naphthalene</substituent>
      <substituent>Organic alkali metal salt</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organic sodium salt</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Phenylhydrazine</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.97e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>2.1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>-2.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>1.84</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>sodium (5Z)-6-oxo-5-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-2-sulfonate</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>350.324</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>350.033722215</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[Na+].[O-]S(=O)(=O)C1=CC=C2C(C=CC(=O)\C2=N/NC2=CC=CC=C2)=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C16H11N2NaO4S</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,17H,(H,20,21,22);/q;+1/p-1/b18-16-;</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>MWRMYQCXIXUBGJ-FTUZMNKQSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>98.66</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>87.4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>32.33</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>6</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>HMDB32902</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce32370928&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
