9735 <common-name>Phenyl azo dye (generic)</common-name> <description nil="true"/> <cas>264472</cas> <pubchem-id>68844</pubchem-id> <chemical-formula>C12H21N3O5S3</chemical-formula> <weight>383.5</weight> <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">2016-05-19T02:49:18Z</created-at> <updated-at type="dateTime">2026-08-18T20:18:04Z</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>DB01194</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>CCN[C@H]1CN(CCCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O</moldb-smiles> <moldb-formula>C12H21N3O5S3</moldb-formula> <moldb-inchi>InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1</moldb-inchi> <moldb-inchikey>HCRKCZRJWPKOAR-JTQLQIEISA-N</moldb-inchikey> <moldb-average-mass type="decimal">383.507</moldb-average-mass> <moldb-mono-mass type="decimal">383.064332867</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.58</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>62077</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>CHEM008630</chemdb-id> <dsstox-id>DTXSID6045531</dsstox-id> <toxcast-id>45531</toxcast-id> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00002880</stoff-ident-id> <susdat-id nil="true"/> <iupac>(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide</iupac> <moldb-polar-surface-area>118.8</moldb-polar-surface-area> <moldb-refractivity>87.1995</moldb-refractivity> <moldb-polarizability>37.92896041973152</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>8.194564077604486</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>6.77741557633042</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-0.65</moldb-alogps-logp> <moldb-alogps-logs>-2.73</moldb-alogps-logs> <moldb-alogps-solubility>7.13e-01 g/l</moldb-alogps-solubility> </compound>