5611 <common-name>C.I. Direct Brown 95</common-name> <description>C.I. Direct Brown 95 belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is characterized by the chemical formula C31H18CuN6Na2O9S. With an average molecular weight of 760.10 g/mol, C.I. Direct Brown 95 is a heavy molecule. It is further classified as a benzenoid.</description> <cas>16071-86-6</cas> <pubchem-id nil="true"/> <chemical-formula>C31H18CuN6Na2O9S</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">2016-05-19T01:47:34Z</created-at> <updated-at type="dateTime">2026-04-03T08:26:16Z</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+].[Cu++].OC(=O)C1=C([O-])C=CC(=C1)N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=C([O-])C=CC(\N=N\C2=C([O-])C=CC(=C2)S(O)(=O)=O)=C1[O-]</moldb-smiles> <moldb-formula>C31H18CuN6Na2O9S</moldb-formula> <moldb-inchi>InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4/b34-32?,36-35+,37-33?;;;</moldb-inchi> <moldb-inchikey>HZBTZQVWJPRVDN-NQSQUIFHSA-J</moldb-inchikey> <moldb-average-mass type="decimal">760.1</moldb-average-mass> <moldb-mono-mass type="decimal">758.994734</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>17215001</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>CHEM004506</chemdb-id> <dsstox-id>DTXSID3020201</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00020751</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>258.07</moldb-polar-surface-area> <moldb-refractivity>222.15470000000005</moldb-refractivity> <moldb-polarizability>65.12506020400853</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-3.482618138069509</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>0.1726224125638366</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>4.98</moldb-alogps-logp> <moldb-alogps-logs>-5.37</moldb-alogps-logs> <moldb-alogps-solubility>3.44e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Biphenyls and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0182472</sync-id> <structure-inchikey>HZBTZQVWJPRVDN-NQSQUIFHSA-J</structure-inchikey> 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<structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ����������������2���3���€�� ������ ������ ‚�������h��������(�������(������@(������@(������ *���ÿ���@h�������@h�������@(������@h��������(�������(������@(������@h�������@h�������@(������@h�������@h�������@(������@h�������@h�������@(������@h�������@h��������(�������(������@(������@(������ *���ÿ���@h�������@h�������@(�������(�������(������@(������@(������ *���ÿ���@h�������@h�������@(������@h�������� ������`�������(�������(������@(������ *���ÿ����� ��(��� ��h��� � h� h� �h���h�� �(��� ��h���h���h���h���h��� ��h���h���h���h���h��� ��(��� ��h��� � h� !h�!"h�"#$�#$*���"%$%$�%&h�&' &(h�()h�)*h�*+h�*,�,-�,.��,/��"0h�01 ��h���h���h�0�h�+%h�B�������� ����������������� !"0��&()*+%����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:02:00Z</structure-indexed-at> </compound>