46218 <common-name>7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid</common-name> <description>7-[(E)-(4-aminophenyl)diazenyl]naphthalene-1,3,5-trisulfonic acid belongs to the naphthalene sulfonic acids and derivatives, a subclass of naphthalenes within the organic compounds. This benzenoid compound has the chemical formula C16H13N3O9S3 and an average molecular weight of 487.47 g/mol.</description> <cas>63661-82-5</cas> <pubchem-id>11306321</pubchem-id> <chemical-formula>C16H13N3O9S3</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">2016-06-03T12:50:41Z</created-at> <updated-at type="dateTime">2026-03-26T20:36:54Z</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>NC1=CC=C(C=C1)N=NC1=CC2=C(C=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O</moldb-smiles> <moldb-formula>C16H13N3O9S3</moldb-formula> <moldb-inchi>InChI=1S/C16H13N3O9S3/c17-9-1-3-10(4-2-9)18-19-11-5-13-14(15(6-11)30(23,24)25)7-12(29(20,21)22)8-16(13)31(26,27)28/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)</moldb-inchi> <moldb-inchikey>XZDOEWBFAWRCLD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">487.47</moldb-average-mass> <moldb-mono-mass type="decimal">486.981392533</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9481297</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>CHEM045113</chemdb-id> <dsstox-id>DTXSID00461819</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00007214</stoff-ident-id> <susdat-id>NS00002876</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>213.84999999999997</moldb-polar-surface-area> <moldb-refractivity>113.39509999999997</moldb-refractivity> <moldb-polarizability>44.40545051621664</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>12</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>-3.3138657103473053</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>2.9197099466681316</moldb-pka-strongest-basic> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>-1.66</moldb-alogps-logp> <moldb-alogps-logs>-3.82</moldb-alogps-logs> <moldb-alogps-solubility>7.33e-02 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Naphthalenes</klass> <subklass>Naphthalene sulfonic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0136820</sync-id> <structure-inchikey>XZDOEWBFAWRCLD-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>1000000000000000000000000000000200000000000000000200000000005000000020000000000800000000000100000000000000000000000000000000000008000000020000020000000000000000004000000008000000000010000000800000000100080000000001000000000000000000000000000000000000000000000000000000000009000000000000000000000000000000000000000000000040000080000000000000000004000088000000000000800000000000100000000000000000000000080000000000000000200000000200008000000000002000040000000000000000000000000000000020000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ��������������������!���€���h�������@(������@h�������@h�������@(������@h�������@h��������(�������(������@(������@h�������@(������@(������@h�������@(������@h�������@(������� ������`�������(�������(������� ������`�������(�������(������@(������@h�������� ������`�������(�������(�������� ��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">2026-09-19T04:13:18Z</structure-indexed-at> </compound>