<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 04:02:15 UTC</creation_date>
  <update_date>2026-08-18 07:09:41 UTC</update_date>
  <accession/>
  <common_name>6-Amino-4-hydroxynaphthalene-2-sulfonic acid</common_name>
  <class>SmallMolecule</class>
  <description>6-Amino-4-hydroxynaphthalene-2-sulfonic acid is an organic compound with the chemical formula C10H9NO4S and an average molecular weight of 239.25 g/mol. 6-Amino-4-hydroxynaphthalene-2-sulfonic acid belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds.

This substance is found in or released from 29 recorded sources across multiple sectors. Within the category of electrical and electronic equipment, it is associated with electrodes, fixed capacitors and their manufacture, hybrid capacitors, antennas, and conductors or conductive bodies characterised by the conductive materials. It is detected in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. Its presence is noted in aquatic systems and sediments, specifically in seawater, freshwater, surface water, and groundwater. In the realm of wastewater, sanitation, and biosolids, it appears in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, it is linked to appliances, HVAC, and refrigerants, such as water heaters and water coolers, as well as marine, shipping, and aquaculture sources including bilge water and ballast water, among five more sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms>
    <synonym>6-amino-4-hydroxynaphthalene-2-sulphonic acid</synonym>
  </synonyms>
  <chemical_formula>C10H9NO4S</chemical_formula>
  <average_molecular_weight>239.25</average_molecular_weight>
  <monisotopic_moleculate_weight>239.025228948</monisotopic_moleculate_weight>
  <iupac_name>6-amino-4-hydroxynaphthalene-2-sulfonic acid</iupac_name>
  <traditional_iupac>6-amino-4-hydroxynaphthalene-2-sulfonic acid</traditional_iupac>
  <cas_registry_number>90-51-7</cas_registry_number>
  <smiles>NC1=CC2=C(O)C=C(C=C2C=C1)S(O)(=O)=O</smiles>
  <inchi>InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)</inchi>
  <inchikey>HBZVNWNSRNTWPS-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Naphthalenes</class>
    <sub_class>Naphthalene sulfonic acids and derivatives</sub_class>
    <direct_parent>2-naphthalene sulfonates</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-sulfo,2-unsubstituted aromatic compounds</alternative_parent>
      <alternative_parent>2-naphthalene sulfonic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Naphthols and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>1-naphthol</substituent>
      <substituent>1-sulfo,2-unsubstituted aromatic compound</substituent>
      <substituent>2-naphthalene sulfonate</substituent>
      <substituent>2-naphthalene sulfonic acid or derivatives</substituent>
      <substituent>Amine</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Arylsulfonic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</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>Primary amine</substituent>
      <substituent>Sulfonyl</substituent>
    </substituents>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>-0.9</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-0.71</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.09</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.96e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>-2.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>3.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>6-amino-4-hydroxynaphthalene-2-sulfonic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>239.25</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>239.025228948</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC1=CC2=C(O)C=C(C=C2C=C1)S(O)(=O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H9NO4S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>HBZVNWNSRNTWPS-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>100.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>59.81</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>22.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>3</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>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>7022</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6755</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
