15885 <common-name>Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)</common-name> <description>Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1) belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C16H13ClN4O7S and an average molecular weight of 440.81 g/mol. It is used industrially as a pigment.</description> <cas>71832-85-4</cas> <pubchem-id>21124483</pubchem-id> <chemical-formula>C16H13ClN4O7S</chemical-formula> <weight>919.7</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">2016-05-19T04:35:53Z</created-at> <updated-at type="dateTime">2026-04-17T18:52:29Z</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>CC(=O)C(\N=N\C1=C(C=C(C=C1)S(O)(=O)=O)N(=O)=O)C(O)=NC1=CC=CC=C1Cl</moldb-smiles> <moldb-formula>C16H13ClN4O7S</moldb-formula> <moldb-inchi>InChI=1S/C16H13ClN4O7S/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25/h2-8,15H,1H3,(H,18,23)(H,26,27,28)/b20-19+</moldb-inchi> <moldb-inchikey>SOHDXWQRPBWYOO-FMQUCBEESA-N</moldb-inchikey> <moldb-average-mass type="decimal">440.81</moldb-average-mass> <moldb-mono-mass type="decimal">440.0193476</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>83687</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>CHEM014780</chemdb-id> <dsstox-id>DTXSID60891037</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00008451</stoff-ident-id> <susdat-id>NS00006649</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>174.56999999999996</moldb-polar-surface-area> <moldb-refractivity>105.98539999999998</moldb-refractivity> <moldb-polarizability>39.35973951557658</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-2.7176859961646516</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-0.760096623580614</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.02</moldb-alogps-logp> <moldb-alogps-logs>-4.51</moldb-alogps-logs> <moldb-alogps-solubility>1.36e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0077495</sync-id> <structure-inchikey>SOHDXWQRPBWYOO-FMQUCBEESA-N</structure-inchikey> <structure-fingerprint>40002000000000000000000000000002006002000000000000000000000000000000000000000001000000022002000024001000000000000000000000000000000000000000400000008000000020000020000000000000001804000000400000000000010000000200800000900000000000001000000000020000000000400200000040000000800000000000000000000000001100000000000000000000000000000000000000040000280000000000000000000000088000000000008000000100000000000004000108000000000010000200000000000200000010000000000000000000000040800000000400000000001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������(�������(�������`�������(�������(������@(������@(������@h�������@(������@h�������@h�������� ������`�������(�������(�������*��������*���ÿ����(�������(�������h��������(������@(������@h�������@h�������@h�������@h�������@(������� ���������������������*�������$���h���h�� h� h� �h� ��� ����������� �� ��(������ ��(��� ��h���h���h���h���h������h���h�B������� �������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:05:39Z</structure-indexed-at> </compound>