<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:45:59 UTC</creation_date>
  <update_date>2026-03-26 19:48:37 UTC</update_date>
  <accession/>
  <common_name>CAT</common_name>
  <class>SmallMolecule</class>
  <description>CAT is an organic compound with the formula C10H19N3O5S and an average molecular weight of 293.34 g/mol. CAT belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds.

This compound is found in or released from 15 recorded sources across multiple sectors. Within electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among two other sources. In the food, food processing, and cookware sector, it is linked to food packaging and the preparation of malt. Its presence is also recorded in textiles, leather, and furnishings, specifically in synthetic textiles as well as carpets and rugs. Additionally, CAT is found in medical devices within the healthcare, pharmaceuticals, and veterinary products sector. It is utilized as lubricants in both the energy, oil, and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded. Recorded exposure routes for this compound include inhalation, oral, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms/>
  <chemical_formula>C10H19N3O5S</chemical_formula>
  <average_molecular_weight>293.34</average_molecular_weight>
  <monisotopic_moleculate_weight>293.104541898</monisotopic_moleculate_weight>
  <iupac_name>(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid</iupac_name>
  <traditional_iupac>(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid</traditional_iupac>
  <cas_registry_number/>
  <smiles>[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CS)C(O)=O</smiles>
  <inchi>InChI=1S/C10H19N3O5S/c1-4(12-9(16)6(11)3-19)8(15)13-7(5(2)14)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5+,6-,7-/m0/s1</inchi>
  <inchikey>YFXFOZPXVFPBDH-VZFHVOOUSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Amino acids, peptides, and analogues</sub_class>
    <direct_parent>Peptides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkylthiols</alternative_parent>
      <alternative_parent>Amino acids</alternative_parent>
      <alternative_parent>Beta hydroxy acids and derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Carboximidic acids</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Fatty acids and conjugates</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monoalkylamines</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>N-acyl-alpha amino acids</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Short-chain hydroxy acids and derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkylthiol</substituent>
      <substituent>Alpha peptide</substituent>
      <substituent>Alpha-amino acid or derivatives</substituent>
      <substituent>Amine</substituent>
      <substituent>Amino acid</substituent>
      <substituent>Amino acid or derivatives</substituent>
      <substituent>Beta-hydroxy acid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboximidic acid</substituent>
      <substituent>Carboximidic acid derivative</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Fatty acid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxy acid</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>N-acyl-alpha amino acid or derivatives</substituent>
      <substituent>N-acyl-alpha-amino acid</substituent>
      <substituent>Organic 1,3-dipolar compound</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>Organosulfur compound</substituent>
      <substituent>Primary aliphatic amine</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Short-chain hydroxy acid</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</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>logp</kind>
      <value>-2.10</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.51</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.00e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>-3.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>3.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.11</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(2S,3R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxypropylidene]amino}-3-hydroxybutanoic acid</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>293.34</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>293.104541898</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@](C)(O)[C@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(N)CS)C(O)=O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C10H19N3O5S</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C10H19N3O5S/c1-4(12-9(16)6(11)3-19)8(15)13-7(5(2)14)10(17)18/h4-7,14,19H,3,11H2,1-2H3,(H,12,16)(H,13,15)(H,17,18)/t4-,5+,6-,7-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>YFXFOZPXVFPBDH-VZFHVOOUSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>148.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>69.82</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>28.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</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:0x00007f3bbfccc098&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>139597991</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>16569974</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
    <target>
      <target_id/>
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  </targets>
</compound>
