<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 02:17:55 UTC</creation_date>
  <update_date>2026-08-21 18:16:38 UTC</update_date>
  <accession/>
  <common_name>MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON</common_name>
  <class>SmallMolecule</class>
  <description>MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON is an organic compound with the chemical formula C21H20N3 and an average molecular weight of 314.40 g/mol. MILK CLOTTING ENZYME FROM MUCOR MIEHEI COONEY ET EMERSON belongs to the phenylquinolines, a subclass of quinolines and derivatives within the organic compounds.

This substance is found in or released from 16 recorded sources across various sectors. Within the category of electrical and electronic equipment, it is associated with amplifiers, antennas, electrodes, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among four other sources. In the realm of food, food processing, and cookware, it is linked to the preparation of malt, fermentation processes for beer, food preservation, and the preparation of wine or sparkling wine. Additionally, it is recorded in household cleaning and consumer products, specifically in relation to soap detergents, cigar cigarettes, and tobacco smoke filters.</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>Onium compounds, morpholinium, 4-ethyl-4-soya alkyl, Et sulfates</synonym>
    <synonym>ORIGANUM OIL (EXTRACTIVE)(THYMUS CAPITATUS HOFF. ET LINK)</synonym>
    <synonym>PEACH KERNEL, EXTRACT(PRUNUS PERSICA SIEB ET ZUCC.)</synonym>
  </synonyms>
  <chemical_formula>C21H20N3</chemical_formula>
  <average_molecular_weight>314.4036</average_molecular_weight>
  <monisotopic_moleculate_weight>314.165722655</monisotopic_moleculate_weight>
  <iupac_name>5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-aminium</iupac_name>
  <traditional_iupac>5-ethyl-3-imino-6-phenylphenanthridin-8-aminium</traditional_iupac>
  <cas_registry_number>977017-76-7</cas_registry_number>
  <smiles>CCN1C2=CC(=N)C=CC2=C2C=CC([NH3+])=CC2=C1C1=CC=CC=C1</smiles>
  <inchi>InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1</inchi>
  <inchikey>QTANTQQOYSUMLC-UHFFFAOYSA-O</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Quinolines and derivatives</class>
    <sub_class>Phenylquinolines</sub_class>
    <direct_parent>Phenylquinolines</direct_parent>
    <alternate_parents>
      <alternative_parent>Aminoquinolines and derivatives</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Isoquinolines and derivatives</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Phenanthridines and derivatives</alternative_parent>
      <alternative_parent>Phenylpyridines</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Pyridinium derivatives</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>2-phenylpyridine</substituent>
      <substituent>Amine</substituent>
      <substituent>Aminoquinoline</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzoquinoline</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Isoquinoline</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Phenanthridine</substituent>
      <substituent>Phenylquinoline</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Pyridine</substituent>
      <substituent>Pyridinium</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>a small molecule</descriptor>
      <descriptor>phenanthridines</descriptor>
    </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>-0.91</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.83</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.15</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.47e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.86</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>11.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>5-ethyl-3-imino-6-phenyl-3,5-dihydrophenanthridin-8-aminium</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>314.4036</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>314.165722655</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCN1C2=CC(=N)C=CC2=C2C=CC([NH3+])=CC2=C1C1=CC=CC=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H20N3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>QTANTQQOYSUMLC-UHFFFAOYSA-O</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>54.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>128.36</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>36.25</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>1</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:0x00007f722644c088&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB17031</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>3624</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>3498</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
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  </targets>
</compound>
