<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-05 16:19:34 UTC</creation_date>
  <update_date>2026-04-05 16:19:34 UTC</update_date>
  <accession/>
  <common_name>Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate</common_name>
  <class>SmallMolecule</class>
  <description>Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate is a chemical compound with the formula C7H12NO4S. Sodium 2-methyl-2-[(1-oxoallyl)amino]propanesulphonate belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds.

This substance has been identified in or released from 19 recorded sources across several sectors. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is detected in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically within water heaters and water coolers. The compound is also recorded in marine, shipping, and aquaculture sources, such as bilge water and ballast water, as well as in agriculture and land management through irrigation water, among two other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C7H12NO4S</chemical_formula>
  <average_molecular_weight/>
  <monisotopic_moleculate_weight>206.0487039</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number/>
  <smiles>[Na+].CC(C)(CS([O-])(=O)=O)NC(=O)C=C</smiles>
  <inchi>InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/p-1</inchi>
  <inchikey>XHZPRMZZQOIPDS-UHFFFAOYSA-M</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/>
  <predicted_properties>
    <property>
      <kind>mono_mass</kind>
      <value>206.0487039</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[Na+].CC(C)(CS([O-])(=O)=O)NC(=O)C=C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C7H12NO4S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/p-1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>XHZPRMZZQOIPDS-UHFFFAOYSA-M</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:0x00007f72443c29f0&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>6999106</pubchem_compound_id>
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  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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</compound>
