10621 <common-name>Chromate(3-), bis[3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-7-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-2-naphthalenesulfonato(3-)]-, sodium (1:3)</common-name> <description nil="true"/> <cas>119535-63-6</cas> <pubchem-id nil="true"/> <chemical-formula>C52H42CrN12Na3O18S4</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">2016-05-19T03:06:30Z</created-at> <updated-at type="dateTime">2016-11-09T01:14:01Z</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+].[Cr].CC(=O)C(=NNC1=CC=C2C(=C1)C=C(C(=NNC1=C(O)C=CC(=C1)S(N)(=O)=O)C2=O)S(O)(=O)=O)C(O)=NC1=CC=CC=C1.CC(=O)C(=NNC1=CC=C2C(=C1)C=C(C(=NNC1=C([O-])C=CC(=C1)S(N)(=O)=O)C2=O)S(O)(=O)=O)C([O-])=NC1=CC=CC=C1</moldb-smiles> <moldb-formula>C52H42CrN12Na3O18S4</moldb-formula> <moldb-inchi>InChI=1S/2C26H22N6O9S2.Cr.3Na/c2*1-14(33)23(26(36)28-16-5-3-2-4-6-16)31-29-17-7-9-19-15(11-17)12-22(43(39,40)41)24(25(19)35)32-30-20-13-18(42(27,37)38)8-10-21(20)34;;;;/h2*2-13,29-30,34H,1H3,(H,28,36)(H2,27,37,38)(H,39,40,41);;;;/q;;;3*+1/p-2</moldb-inchi> <moldb-inchikey>UFKSFYZZWDGNIX-UHFFFAOYSA-L</moldb-inchikey> <moldb-average-mass type="decimal">1372.18</moldb-average-mass> <moldb-mono-mass type="decimal">1371.071553</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>CHEM009516</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>255.92999999999995</moldb-polar-surface-area> <moldb-refractivity>181.7989</moldb-refractivity> <moldb-polarizability>60.670426646565524</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>14</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>-2.780357919754077</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>4.35775115032164</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>2.09</moldb-alogps-logp> <moldb-alogps-logs>-4.77</moldb-alogps-logs> <moldb-alogps-solubility>1.08e-02 g/l</moldb-alogps-solubility> </compound>