22975 <common-name>Estrone sulfate</common-name> <description nil="true"/> <cas>481-97-0</cas> <pubchem-id nil="true"/> <chemical-formula>C18H22O5S</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">2016-05-25T18:14:28Z</created-at> <updated-at type="dateTime">2026-05-14T18:09:11Z</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>DB04574</drugbank-id> <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>C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(OS(O)(=O)=O)=C4)[C@@H]1CCC2=O</moldb-smiles> <moldb-formula>C18H22O5S</moldb-formula> <moldb-inchi>InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1</moldb-inchi> <moldb-inchikey>JKKFKPJIXZFSSB-CBZIJGRNSA-N</moldb-inchikey> <moldb-average-mass type="decimal">350.429</moldb-average-mass> <moldb-mono-mass type="decimal">350.118794504</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.83</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM021870</chemdb-id> <dsstox-id>DTXSID50891501</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00079300</susdat-id> <iupac>[(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid</iupac> <moldb-polar-surface-area>80.67</moldb-polar-surface-area> <moldb-refractivity>89.0742</moldb-refractivity> <moldb-polarizability>36.64215671380046</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>-1.7480068663945287</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-7.475652910099836</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.29</moldb-alogps-logp> <moldb-alogps-logs>-4.77</moldb-alogps-logs> <moldb-alogps-solubility>5.90e-03 g/l</moldb-alogps-solubility> </compound>