<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 03:39:15 UTC</creation_date>
  <update_date>2026-05-14 19:44:16 UTC</update_date>
  <accession/>
  <common_name>Cortisone</common_name>
  <class>SmallMolecule</class>
  <description>Cortisone belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the chemical formula C21H28O5 and an average molecular weight of 360.44 g/mol. Within the broader chemical classification, it is categorized under the superclass of lipids and lipid-like molecules.

Cortisone is utilized in several types of plastics, specifically in Polyamide, Low-Density Polyethylene, and High-Density Polyethylene. It has been identified in or released from 32 recorded sources across multiple sectors. In the food, food processing and cookware sector, it is associated with food packaging and the processing of meats, as well as the preparation of vinegar, wine or sparkling wine, and malt. It is found in building and construction materials such as tents or canopies and ceilings, and in textiles, leather and furnishings, including carpets, rugs, and synthetic textiles. Additionally, it is recorded in drinking water and water supply.

The compound is present in household cleaning and consumer products, including other smoking requisites, non electric simulated smoking devices, and ash trays. It is also found in electrical and electronic equipment, including batteries, printed circuit boards, capacitors, wires and cables, cell phones, and 10 other sources. Recorded exposure routes for the compound include oral, inhalation, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
  </types>
  <synonyms>
    <synonym>(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,17-dione</synonym>
    <synonym>Cortison</synonym>
  </synonyms>
  <chemical_formula>C21H28O5</chemical_formula>
  <average_molecular_weight>360.444</average_molecular_weight>
  <monisotopic_moleculate_weight>360.193674006</monisotopic_moleculate_weight>
  <iupac_name>(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione</iupac_name>
  <traditional_iupac>(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione</traditional_iupac>
  <cas_registry_number>53-06-5</cas_registry_number>
  <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles>
  <inchi>InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1</inchi>
  <inchikey>MFYSYFVPBJMHGN-ZPOLXVRWSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Steroids and steroid derivatives</class>
    <sub_class>Hydroxysteroids</sub_class>
    <direct_parent>21-hydroxysteroids</direct_parent>
    <alternate_parents>
      <alternative_parent>11-oxosteroids</alternative_parent>
      <alternative_parent>17-hydroxysteroids</alternative_parent>
      <alternative_parent>20-oxosteroids</alternative_parent>
      <alternative_parent>3-oxo delta-4-steroids</alternative_parent>
      <alternative_parent>Alpha-hydroxy ketones</alternative_parent>
      <alternative_parent>Cyclic alcohols and derivatives</alternative_parent>
      <alternative_parent>Cyclohexenones</alternative_parent>
      <alternative_parent>Delta-4-steroids</alternative_parent>
      <alternative_parent>Gluco/mineralocorticoids, progestogins and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Primary alcohols</alternative_parent>
      <alternative_parent>Tertiary alcohols</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>11-oxosteroid</substituent>
      <substituent>17-hydroxysteroid</substituent>
      <substituent>20-oxosteroid</substituent>
      <substituent>21-hydroxysteroid</substituent>
      <substituent>3-oxo-delta-4-steroid</substituent>
      <substituent>3-oxosteroid</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Alpha-hydroxy ketone</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Cyclic alcohol</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Cyclohexenone</substituent>
      <substituent>Delta-4-steroid</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxosteroid</substituent>
      <substituent>Pregnane-skeleton</substituent>
      <substituent>Primary alcohol</substituent>
      <substituent>Progestogin-skeleton</substituent>
      <substituent>Tertiary alcohol</substituent>
    </substituents>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>11-oxo steroid</descriptor>
      <descriptor>17alpha-hydroxy steroid</descriptor>
      <descriptor>20-oxo steroid</descriptor>
      <descriptor>21-hydroxy steroid</descriptor>
      <descriptor>3-oxo steroid</descriptor>
      <descriptor>C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives</descriptor>
      <descriptor>C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives</descriptor>
      <descriptor>C21-steroid</descriptor>
      <descriptor>Glucocorticoids</descriptor>
      <descriptor>Pregnane and derivatives [Fig]</descriptor>
      <descriptor>glucocorticoid</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Steroidogenesis</name>
      <smpdb_id>SMP0000130</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia Due to 21-Hydroxylase Deficiency</name>
      <smpdb_id>SMP0000373</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH</name>
      <smpdb_id>SMP0000371</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia Due to 17 alpha-Hydroxylase Deficiency</name>
      <smpdb_id>SMP0000372</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>17-alpha-Hydroxylase Deficiency (CYP17)</name>
      <smpdb_id>SMP0000566</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>11-beta-Hydroxylase Deficiency (CYP11B1)</name>
      <smpdb_id>SMP0000575</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>21-Hydroxylase Deficiency (CYP21)</name>
      <smpdb_id>SMP0000576</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Corticosterone Methyl Oxidase I Deficiency (CMO I)</name>
      <smpdb_id>SMP0000577</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Corticosterone Methyl Oxidase II Deficiency (CMO II)</name>
      <smpdb_id>SMP0000578</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Apparent Mineralocorticoid Excess Syndrome</name>
      <smpdb_id>SMP0000717</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>3-beta-Hydroxysteroid Dehydrogenase Deficiency</name>
      <smpdb_id>SMP0000718</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia Due to 21-Hydroxylase Deficiency</name>
      <smpdb_id>SMP0125797</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH</name>
      <smpdb_id>SMP0125798</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia Due to 17 alpha-Hydroxylase Deficiency</name>
      <smpdb_id>SMP0125799</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>11-beta-Hydroxylase Deficiency (CYP11B1)</name>
      <smpdb_id>SMP0125800</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Corticosterone Methyl Oxidase I Deficiency (CMO I)</name>
      <smpdb_id>SMP0125801</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Corticosterone Methyl Oxidase II Deficiency (CMO II)</name>
      <smpdb_id>SMP0125802</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>3-beta-Hydroxysteroid Dehydrogenase Deficiency</name>
      <smpdb_id>SMP0125804</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.66</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>1.98</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.42</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.36e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>12.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>360.444</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>360.193674006</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H28O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>MFYSYFVPBJMHGN-ZPOLXVRWSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>91.67</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>96.47</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>38.95</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>2</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:0x00007f7224c36cc8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB14681</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>222786</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>193441</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>
