14065 <common-name>1,3,6,8-Pyrenetetrasulfonic acid, tetrasodium salt</common-name> <description nil="true"/> <cas>59572-10-0</cas> <pubchem-id nil="true"/> <chemical-formula>C16H6Na4O12S4</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">2016-05-19T04:05:05Z</created-at> <updated-at type="dateTime">2016-11-09T01:14:41Z</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+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</moldb-smiles> <moldb-formula>C16H6Na4O12S4</moldb-formula> <moldb-inchi>InChI=1S/C16H10O12S4.4Na/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10;;;;/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4</moldb-inchi> <moldb-inchikey>UZBIRLJMURQVMX-UHFFFAOYSA-J</moldb-inchikey> <moldb-average-mass type="decimal">610.41</moldb-average-mass> <moldb-mono-mass type="decimal">609.83328745</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>CHEM012960</chemdb-id> <dsstox-id>DTXSID9041233</dsstox-id> <toxcast-id>41233</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>228.79999999999995</moldb-polar-surface-area> <moldb-refractivity>104.72579999999992</moldb-refractivity> <moldb-polarizability>44.00571462948313</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>-3.127434349872167</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-4</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.85</moldb-alogps-logp> <moldb-alogps-logs>-3.48</moldb-alogps-logs> <moldb-alogps-solubility>2.03e-01 g/l</moldb-alogps-solubility> </compound>