46411 <common-name>3-methoxyestra-2,5(10)-dien-17β-ol</common-name> <description nil="true"/> <cas>1091-93-6</cas> <pubchem-id>101963</pubchem-id> <chemical-formula>C19H28O2</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">2016-06-03T13:03:18Z</created-at> <updated-at type="dateTime">2026-03-27T01:16:16Z</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@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=C(CC=C(C4)OC)[C@@]3([H])CC[C@]12C</moldb-smiles> <moldb-formula>C19H28O2</moldb-formula> <moldb-inchi>InChI=1S/C19H28O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1</moldb-inchi> <moldb-inchikey>XFFZLECPCHQJIR-GFEQUFNTSA-N</moldb-inchikey> <moldb-average-mass type="decimal">288.431</moldb-average-mass> <moldb-mono-mass type="decimal">288.208930142</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>92117</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>CHEM045306</chemdb-id> <dsstox-id>DTXSID60148816</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007853</stoff-ident-id> <susdat-id>NS00007095</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>29.46</moldb-polar-surface-area> <moldb-refractivity>86.98409999999997</moldb-refractivity> <moldb-polarizability>34.8341115186577</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>19.377692337552094</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.8839380076562483</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.52</moldb-alogps-logp> <moldb-alogps-logs>-4.06</moldb-alogps-logs> <moldb-alogps-solubility>2.54e-02 g/l</moldb-alogps-solubility> </compound>