18701 <common-name>Atropine sulfate monohydrate</common-name> <description nil="true"/> <cas>5908-99-6</cas> <pubchem-id nil="true"/> <chemical-formula>C34H50N2O11S</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">2016-05-22T04:29:16Z</created-at> <updated-at type="dateTime">2016-11-09T01:15:37Z</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>O.OS(O)(=O)=O.[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C)C1=CC=CC=C1.[H]C(CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C34H50N2O11S</moldb-formula> <moldb-inchi>InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15+,16?;;</moldb-inchi> <moldb-inchikey>JPKKQJKQTPNWTR-CHYDPLAESA-N</moldb-inchikey> <moldb-average-mass type="decimal">694.84</moldb-average-mass> <moldb-mono-mass type="decimal">694.313531612</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>CHEM017596</chemdb-id> <dsstox-id>DTXSID3040724</dsstox-id> <toxcast-id>40724</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>49.769999999999996</moldb-polar-surface-area> <moldb-refractivity>80.8164</moldb-refractivity> <moldb-polarizability>31.935944417370667</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>15.145740617562414</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.385561870758496</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>2.19</moldb-alogps-logp> <moldb-alogps-logs>-2.06</moldb-alogps-logs> <moldb-alogps-solubility>2.52e+00 g/l</moldb-alogps-solubility> </compound>