27915 <common-name>Sulforhodamine B</common-name> <description nil="true"/> <cas>2609-88-3</cas> <pubchem-id nil="true"/> <chemical-formula>C27H30N2O7S2</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">2016-05-25T23:15:04Z</created-at> <updated-at type="dateTime">2016-11-09T01:18:20Z</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>CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC</moldb-smiles> <moldb-formula>C27H30N2O7S2</moldb-formula> <moldb-inchi>InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)</moldb-inchi> <moldb-inchikey>IOOMXAQUNPWDLL-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">558.666</moldb-average-mass> <moldb-mono-mass type="decimal">558.149442704</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>CHEM026810</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>127.04999999999998</moldb-polar-surface-area> <moldb-refractivity>170.78720000000007</moldb-refractivity> <moldb-polarizability>58.811410921925685</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>-2.6820393622061625</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.2296757903797895</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.34</moldb-alogps-logp> <moldb-alogps-logs>-5.63</moldb-alogps-logs> <moldb-alogps-solubility>1.43e-03 g/l</moldb-alogps-solubility> </compound>