44341 <common-name>11a-Hydroxy-estr-4-ene-3,17-dione</common-name> <description nil="true"/> <cas>6615-00-5</cas> <pubchem-id>13339385</pubchem-id> <chemical-formula>C18H24O3</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">2016-06-03T10:43:54Z</created-at> <updated-at type="dateTime">2026-03-31T17:02:53Z</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>CC12CC(O)C3C(CCC4=CC(=O)CCC34)C1CCC2=O</moldb-smiles> <moldb-formula>C18H24O3</moldb-formula> <moldb-inchi>InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-15,17,20H,2-7,9H2,1H3</moldb-inchi> <moldb-inchikey>VDCOSJPGDDQNJH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">288.387</moldb-average-mass> <moldb-mono-mass type="decimal">288.172544633</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9077558</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>CHEM043236</chemdb-id> <dsstox-id>DTXSID70447807</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00002105</stoff-ident-id> <susdat-id>NS00008660</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>54.37</moldb-polar-surface-area> <moldb-refractivity>80.7249</moldb-refractivity> <moldb-polarizability>32.42772854977678</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>14.887337775885033</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.8479926272455582</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>1.61</moldb-alogps-logp> <moldb-alogps-logs>-3.33</moldb-alogps-logs> <moldb-alogps-solubility>1.34e-01 g/l</moldb-alogps-solubility> </compound>