17445 <common-name>Sodium 2-mercaptoethanesulfonate</common-name> <description nil="true"/> <cas>19767-45-4</cas> <pubchem-id nil="true"/> <chemical-formula>C2H5NaO3S2</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">2016-05-22T03:28:09Z</created-at> <updated-at type="dateTime">2016-11-09T01:15:22Z</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>[Na+].[O-]S(=O)(=O)CCS</moldb-smiles> <moldb-formula>C2H5NaO3S2</moldb-formula> <moldb-inchi>InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1</moldb-inchi> <moldb-inchikey>XOGTZOOQQBDUSI-UHFFFAOYSA-M</moldb-inchikey> <moldb-average-mass type="decimal">164.17</moldb-average-mass> <moldb-mono-mass type="decimal">163.95778065</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>CHEM016340</chemdb-id> <dsstox-id>DTXSID1020809</dsstox-id> <toxcast-id>20809</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>57.2</moldb-polar-surface-area> <moldb-refractivity>28.008500000000005</moldb-refractivity> <moldb-polarizability>12.123341658541733</moldb-polarizability> <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>-1.1570374648504043</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-0.01</moldb-alogps-logp> <moldb-alogps-logs>-1.09</moldb-alogps-logs> <moldb-alogps-solubility>1.33e+01 g/l</moldb-alogps-solubility> </compound>