8605 <common-name>SODIUM FERRICITROPYROPHOSPHATE</common-name> <description nil="true"/> <cas>1332-96-3</cas> <pubchem-id nil="true"/> <chemical-formula>C6H5Fe2NaO14P2</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">2016-05-19T02:26:26Z</created-at> <updated-at type="dateTime">2016-11-09T01:09:56Z</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+].[Fe+3].[Fe+3].OP([O-])(=O)OP([O-])([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O</moldb-smiles> <moldb-formula>C6H5Fe2NaO14P2</moldb-formula> <moldb-inchi>InChI=1S/C6H7O7.2Fe.Na.H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H2,1,2,3)(H2,4,5,6)/q-1;2*+3;+1;/p-6</moldb-inchi> <moldb-inchikey>LDXGVJUZPGBCLK-UHFFFAOYSA-H</moldb-inchikey> <moldb-average-mass type="decimal">497.719</moldb-average-mass> <moldb-mono-mass type="decimal">497.775095</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>CHEM007500</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>143.45</moldb-polar-surface-area> <moldb-refractivity>78.68550000000002</moldb-refractivity> <moldb-polarizability>13.96896500977476</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>3.0479515131680732</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.185693450231931</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>1.46</moldb-alogps-logp> <moldb-alogps-logs>-1.31</moldb-alogps-logs> <moldb-alogps-solubility>2.43e+01 g/l</moldb-alogps-solubility> </compound>