20933 <common-name>Bisbentiamine</common-name> <description nil="true"/> <cas>2667-89-2</cas> <pubchem-id>3034022</pubchem-id> <chemical-formula>C38H42N8O6S2</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">2016-05-22T06:33:20Z</created-at> <updated-at type="dateTime">2026-04-15T17:41:35Z</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>DB20941</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(N(CC1=CN=C(C)NC1=N)C=O)=C(/CCOC(=O)C1=CC=CC=C1)SS\C(CCOC(=O)C1=CC=CC=C1)=C(\C)N(CC1=CN=C(C)NC1=N)C=O</moldb-smiles> <moldb-formula>C38H42N8O6S2</moldb-formula> <moldb-inchi>InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-</moldb-inchi> <moldb-inchikey>IWXAZSAGYJHXPX-LYWFMZLMSA-N</moldb-inchikey> <moldb-average-mass type="decimal">770.92</moldb-average-mass> <moldb-mono-mass type="decimal">770.266873452</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>2298575</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>CHEM019828</chemdb-id> <dsstox-id>DTXSID7048586</dsstox-id> <toxcast-id>48586</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00007828</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>189.69999999999996</moldb-polar-surface-area> <moldb-refractivity>236.45819999999998</moldb-refractivity> <moldb-polarizability>79.81176048897373</moldb-polarizability> <moldb-rotatable-bond-count>19</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>8.462053535518873</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>3.188449557394583</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.97</moldb-alogps-logp> <moldb-alogps-logs>-4.30</moldb-alogps-logs> <moldb-alogps-solubility>3.86e-02 g/l</moldb-alogps-solubility> </compound>