46101 <common-name>1,3-bis(vinylsulfonylacetamido)propane</common-name> <description nil="true"/> <cas>93629-90-4</cas> <pubchem-id>13684965</pubchem-id> <chemical-formula>C11H18N2O6S2</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">2016-06-03T12:44:49Z</created-at> <updated-at type="dateTime">2026-03-31T17:53:34Z</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>OC(CS(=O)(=O)C=C)=NCCCN=C(O)CS(=O)(=O)C=C</moldb-smiles> <moldb-formula>C11H18N2O6S2</moldb-formula> <moldb-inchi>InChI=1S/C11H18N2O6S2/c1-3-20(16,17)8-10(14)12-6-5-7-13-11(15)9-21(18,19)4-2/h3-4H,1-2,5-9H2,(H,12,14)(H,13,15)</moldb-inchi> <moldb-inchikey>BQRSKHITKXPIQX-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">338.39</moldb-average-mass> <moldb-mono-mass type="decimal">338.060628656</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>11561842</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>CHEM044996</chemdb-id> <dsstox-id>DTXSID90546700</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007066</stoff-ident-id> <susdat-id>NS00009679</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>133.45999999999998</moldb-polar-surface-area> <moldb-refractivity>77.18799999999999</moldb-refractivity> <moldb-polarizability>32.514515617131195</moldb-polarizability> <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-5.183003378064876</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>11.910995112907507</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-0.15</moldb-alogps-logp> <moldb-alogps-logs>-3.19</moldb-alogps-logs> <moldb-alogps-solubility>2.18e-01 g/l</moldb-alogps-solubility> </compound>