23830 <common-name>Rofecoxib-threo-3,4-dihydrohydroxy acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C17H18O5S</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">2016-05-25T18:49:02Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:34Z</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>CS(=O)(=O)C1=CC=C(C=C1)C(CO)C(C(O)=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C17H18O5S</moldb-formula> <moldb-inchi>InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)</moldb-inchi> <moldb-inchikey>BBBDYOCLJIKLKC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">334.387</moldb-average-mass> <moldb-mono-mass type="decimal">334.087494376</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM022725</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>91.67000000000002</moldb-polar-surface-area> <moldb-refractivity>87.04000000000002</moldb-refractivity> <moldb-polarizability>33.56953422944215</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>3.677941269679216</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-2.6749385166409922</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>1.45</moldb-alogps-logp> <moldb-alogps-logs>-3.50</moldb-alogps-logs> <moldb-alogps-solubility>1.05e-01 g/l</moldb-alogps-solubility> </compound>