<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:13:57 UTC</creation_date>
  <update_date>2026-08-22 13:28:39 UTC</update_date>
  <accession/>
  <common_name>3-MERCAPTOPROPIONIC ACID</common_name>
  <class>SmallMolecule</class>
  <description>3-MERCAPTOPROPIONIC ACID is an organic compound with the formula C3H6O2S and an average molecular weight of 106.14 g/mol. 3-MERCAPTOPROPIONIC ACID belongs to the carboxylic acids, a subclass of carboxylic acids and derivatives within the organic compounds.

In industrial applications, the compound serves as a reducing agent, a depilatory, and is used for hair waving or straightening. It is also utilized as a flavouring and nutrient. The substance is found in or released from 21 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, electrodes, electric hearing aids, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among five others. It is present in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, and tobacco smoke filters. 

Furthermore, the compound is identified in building and construction materials such as floors and ceilings. It is also found in drinking water and water supply systems. In the sector of food, food processing, and cookware, it is linked to the processing of meats, food preservation, and the preparation of wort and malt. The recorded exposure route for this compound is oral.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>3-Mercaptopropanoic acid</synonym>
    <synonym>Propionic acid, 3-mercapto-</synonym>
  </synonyms>
  <chemical_formula>C3H6O2S</chemical_formula>
  <average_molecular_weight>106.144</average_molecular_weight>
  <monisotopic_moleculate_weight>106.008850126</monisotopic_moleculate_weight>
  <iupac_name>3-sulfanylpropanoic acid</iupac_name>
  <traditional_iupac>3-mercaptopropionic acid</traditional_iupac>
  <cas_registry_number>107-96-0</cas_registry_number>
  <smiles>OC(=O)CCS</smiles>
  <inchi>InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)</inchi>
  <inchikey>DKIDEFUBRARXTE-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <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>0.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.34</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.84</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.55e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>0.45</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>4.57</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-9.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3-sulfanylpropanoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>106.144</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>106.008850126</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>OC(=O)CCS</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C3H6O2S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DKIDEFUBRARXTE-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>37.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>25.07</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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:0x00007f722697e7e0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6514</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>6267</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
