<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-03-31 20:50:10 UTC</creation_date>
  <update_date>2026-08-18 15:59:37 UTC</update_date>
  <accession/>
  <common_name>Caerulomycin A</common_name>
  <class>SmallMolecule</class>
  <description>Caerulomycin A is an organic compound with the formula C12H11N3O2 and an average molecular weight of 229.23 g/mol. Caerulomycin A belongs to the bipyridines and oligopyridines, a subclass of pyridines and derivatives within the organic compounds. It is identified as an organoheterocyclic compound. This substance is found in or released from one recorded source: healthcare, pharmaceuticals &amp; veterinary products (antibiotics). Recorded exposure routes for the compound include oral and inhalation.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(E)-4-methoxy-(2,2'-bipyridine)-6-carbaldehyde oxime</synonym>
    <synonym>(E)-4-methoxy-2,2'-bipyridyl-6-aldoxime</synonym>
    <synonym>(E)-N-Hydroxy-1-(4-methoxy-2,2'-bipyridin-6-yl)methanimine</synonym>
    <synonym>CAERULOMYCI</synonym>
    <synonym>Caerulomycin</synonym>
    <synonym>Caerulomycin A</synonym>
    <synonym>Carulomycin A</synonym>
    <synonym>Cerulomycin</synonym>
    <synonym>MFCD03093715</synonym>
    <synonym>[2,2'-Bipyridine]-6-carboxaldehyde, 4-methoxy-, oxime</synonym>
  </synonyms>
  <chemical_formula>C12H11N3O2</chemical_formula>
  <average_molecular_weight>229.23</average_molecular_weight>
  <monisotopic_moleculate_weight>229.085127</monisotopic_moleculate_weight>
  <iupac_name>(E)-N-({4-methoxy-[2,2'-bipyridine]-6-yl}methylidene)hydroxylamine</iupac_name>
  <traditional_iupac>(E)-N-({4-methoxy-[2,2'-bipyridine]-6-yl}methylidene)hydroxylamine</traditional_iupac>
  <cas_registry_number>21802-37-9</cas_registry_number>
  <smiles/>
  <inchi>InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+</inchi>
  <inchikey>JCTRJRHLGOKMCF-RIYZIHGNSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyridines and derivatives</class>
    <sub_class>Bipyridines and oligopyridines</sub_class>
    <direct_parent>Bipyridines and oligopyridines</direct_parent>
    <alternate_parents>
      <alternative_parent>Aldoximes</alternative_parent>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aldoxime</substituent>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Bipyridine</substituent>
      <substituent>Ether</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>aldoxime</descriptor>
      <descriptor>aromatic ether</descriptor>
      <descriptor>bipyridines</descriptor>
      <descriptor>pyridine alkaloid</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>1.5</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.88</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.04e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>8.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>2.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(E)-N-({4-methoxy-[2,2'-bipyridine]-6-yl}methylidene)hydroxylamine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>229.23</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>229.085127</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C12H11N3O2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>JCTRJRHLGOKMCF-RIYZIHGNSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>67.6</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>62.62</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>23.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</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:0x00007f72675ec000&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>135514797</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>10401559</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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</compound>
