44342 <common-name>17-Hydroxy-1,4,6-pregnatriene-3,20-dione</common-name> <description nil="true"/> <cas>66212-25-7</cas> <pubchem-id>54192044</pubchem-id> <chemical-formula>C21H26O3</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T10:43:57Z</created-at> <updated-at type="dateTime">2026-03-26T20:08:23Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C</moldb-smiles> <moldb-formula>C21H26O3</moldb-formula> <moldb-inchi>InChI=1S/C21H26O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-6,9,12,16-18,24H,7-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1</moldb-inchi> <moldb-inchikey>PJERKBARHKFJRD-CEGNMAFCSA-N</moldb-inchikey> <moldb-average-mass type="decimal">326.436</moldb-average-mass> <moldb-mono-mass type="decimal">326.188194697</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>23352124</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM043237</chemdb-id> <dsstox-id>DTXSID001036389</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002106</stoff-ident-id> <susdat-id>NS00002159</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>54.370000000000005</moldb-polar-surface-area> <moldb-refractivity>96.31519999999996</moldb-refractivity> <moldb-polarizability>36.6014899385641</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>12.699100631113389</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.805204108954798</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.89</moldb-alogps-logp> <moldb-alogps-logs>-4.03</moldb-alogps-logs> <moldb-alogps-solubility>3.03e-02 g/l</moldb-alogps-solubility> </compound>