<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 18:19:13 UTC</creation_date>
  <update_date>2026-05-14 16:24:50 UTC</update_date>
  <accession/>
  <common_name>Aminosalicylic Acid</common_name>
  <class>SmallMolecule</class>
  <description>Aminosalicylic Acid is an organic compound with the chemical formula C7H7NO3 and an average molecular weight of 153.14 g/mol. Aminosalicylic Acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

This compound is found in or released from 63 recorded sources. These include electrical and electronic equipment such as amplifiers, antennas, auxiliary devices, colour television systems, and adjustable resistors. Within household cleaning and consumer products, it is associated with bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. In the context of food, food processing and cookware, it is linked to food preservation, the preparation of vinegar and malt, cellar tools, and fermentation processes for beer. Building and construction sources include floors, ceilings, roofs, fencing, and ladders. Additionally, it is found in healthcare, pharmaceuticals and veterinary products, specifically as antibiotics and drugs for the treatment of tuberculosis, as well as in household items such as key rings. Recorded exposure routes for the compound include oral and inhalation.

Aminosalicylic Acid interacts with six recorded protein targets. It acts as an inhibitor, modulator, or unknown factor for Prostaglandin G/H synthase 2 (PTGS2), Polyunsaturated fatty acid 5-lipoxygenase (ALOX5), and Group IIE secretory phospholipase A2 (PLA2G2E). It also targets Inhibitor of nuclear factor kappa-B kinase subunit alpha (CHUK) and two other proteins.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C7H7NO3</chemical_formula>
  <average_molecular_weight>153.1354</average_molecular_weight>
  <monisotopic_moleculate_weight>153.042593095</monisotopic_moleculate_weight>
  <iupac_name>4-amino-2-hydroxybenzoic acid</iupac_name>
  <traditional_iupac>aminosalicylic acid</traditional_iupac>
  <cas_registry_number>65-49-6</cas_registry_number>
  <smiles>NC1=CC(O)=C(C=C1)C(O)=O</smiles>
  <inchi>InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)</inchi>
  <inchikey>WUBBRNOQWQTFEX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Benzene and substituted derivatives</class>
    <sub_class>Benzoic acids and derivatives</sub_class>
    <direct_parent>Aminosalicylic acids</direct_parent>
    <alternate_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>4-aminosalicylic acids</alternative_parent>
      <alternative_parent>Amino acids</alternative_parent>
      <alternative_parent>Aminobenzoic acids</alternative_parent>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Benzoic acids</alternative_parent>
      <alternative_parent>Benzoyl derivatives</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Salicylic acids</alternative_parent>
      <alternative_parent>Vinylogous acids</alternative_parent>
      <alternative_parent>m-Aminophenols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>4-aminosalicylic acid</substituent>
      <substituent>Amine</substituent>
      <substituent>Amino acid</substituent>
      <substituent>Amino acid or derivatives</substituent>
      <substituent>Aminobenzoic acid</substituent>
      <substituent>Aminobenzoic acid or derivatives</substituent>
      <substituent>Aminophenol</substituent>
      <substituent>Aminosalicylic acid</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic homomonocyclic compound</substituent>
      <substituent>Benzoic acid</substituent>
      <substituent>Benzoyl</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>M-aminophenol</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenol</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Salicylic acid</substituent>
      <substituent>Vinylogous acid</substituent>
    </substituents>
    <molecular_framework>Aromatic homomonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aminobenzoic acid</descriptor>
      <descriptor>phenols</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Aminosalicylic acid Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0142694</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.62</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.11</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.18e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.68</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>4-amino-2-hydroxybenzoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>153.1354</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>153.042593095</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>NC1=CC(O)=C(C=C1)C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H7NO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WUBBRNOQWQTFEX-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>83.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>40</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>14.29</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</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/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226214ec8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00233</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>4649</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4488</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
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</compound>
