<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-05 02:13:04 UTC</creation_date>
  <update_date>2026-08-19 15:14:51 UTC</update_date>
  <accession/>
  <common_name>Methyl 2-[(2-phenylethylidene)amino]benzoate</common_name>
  <class>SmallMolecule</class>
  <description>Methyl 2-[(2-phenylethylidene)amino]benzoate is an organic compound with the formula $\text{C}_{16}\text{H}_{15}\text{NO}_2$ and an average molecular weight of 253.30 g/mol. Methyl 2-[(2-phenylethylidene)amino]benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds.

The compound 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. In the context of drinking water and water supply, it appears in drinking water, tap water, bottled water, and desalinated water. It is also present in wastewater, sanitation, and biosolids, specifically in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, the compound is associated with appliances, HVAC, and refrigerants, including water coolers and water heaters. In the marine, shipping, and aquaculture sector, it is found in ballast water and bilge water, while in agriculture and land management, it is present in irrigation water. Two additional sectors have also been recorded as sources. Human exposure to the compound can occur through inhalation, oral intake, and touch.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C16H15NO2</chemical_formula>
  <average_molecular_weight>253.301</average_molecular_weight>
  <monisotopic_moleculate_weight>253.1102787</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>67785-76-6</cas_registry_number>
  <smiles>COC(=O)C1=C(C=CC=C1)N=CCC1=CC=CC=C1</smiles>
  <inchi>InChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3</inchi>
  <inchikey>UTUBQSIVMXUACR-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>3</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>253.301</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>253.1102787</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>COC(=O)C1=C(C=CC=C1)N=CCC1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C16H15NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1/C16H15NO2/c1-19-16(18)14-9-5-6-10-15(14)17-12-11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UTUBQSIVMXUACR-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7225eab728&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>105594</pubchem_compound_id>
  <chembl_id/>
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</compound>
