18992 <common-name>Quetiapine fumarate</common-name> <description nil="true"/> <cas>111974-72-2</cas> <pubchem-id>5281025</pubchem-id> <chemical-formula>C46H54N6O8S2</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">2016-05-22T04:43:03Z</created-at> <updated-at type="dateTime">2026-04-05T16:04:36Z</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(=C(\[H])C(O)=O)C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12</moldb-smiles> <moldb-formula>C46H54N6O8S2</moldb-formula> <moldb-inchi>InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+</moldb-inchi> <moldb-inchikey>ZTHJULTYCAQOIJ-WXXKFALUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">883.09</moldb-average-mass> <moldb-mono-mass type="decimal">882.344455071</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4444493</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>CHEM017887</chemdb-id> <dsstox-id>DTXSID3044201</dsstox-id> <toxcast-id>44201</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00076269</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>48.3</moldb-polar-surface-area> <moldb-refractivity>114.08539999999998</moldb-refractivity> <moldb-polarizability>42.73114234536344</moldb-polarizability> <moldb-rotatable-bond-count>12</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>15.121227695042844</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.064644318201968</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>2.93</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>4.03e-02 g/l</moldb-alogps-solubility> </compound>