<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">84529</id>
  <title nil="true"/>
  <common-name>Disodium 2-[[1-hydroxy-7-(phenylamino)-3-sulphonato-2-naphthyl]azo]benzoate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>80732</pubchem-id>
  <chemical-formula>C23H17N3O6S</chemical-formula>
  <weight>463.5</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">2026-04-04T20:00:16Z</created-at>
  <updated-at type="dateTime">2026-08-30T15:56:29Z</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>[Na+].[Na+].OC1=C(N=NC2=CC=CC=C2C([O-])=O)C(=CC2=CC=C(NC3=CC=CC=C3)C=C12)S([O-])(=O)=O</moldb-smiles>
  <moldb-formula>C23H17N3O6S</moldb-formula>
  <moldb-inchi>InChI=1/C23H17N3O6S.2Na/c27-22-18-13-16(24-15-6-2-1-3-7-15)11-10-14(18)12-20(33(30,31)32)21(22)26-25-19-9-5-4-8-17(19)23(28)29;;/h1-13,24,27H,(H,28,29)(H,30,31,32);;/q;2*+1/p-2</moldb-inchi>
  <moldb-inchikey>LVOFSWXWJSVXOA-UHFFFAOYSA-L</moldb-inchikey>
  <moldb-average-mass type="decimal">507.43</moldb-average-mass>
  <moldb-mono-mass type="decimal">463.0838063</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.4</logp>
  <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>CHEM080422</chemdb-id>
  <dsstox-id>DTXSID40889518</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00044485</susdat-id>
  <iupac>2-[(7-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]benzoic acid</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <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>CED0094517</sync-id>
  <structure-inchikey>LVOFSWXWJSVXOA-UHFFFAOYSA-L</structure-inchikey>
  <structure-fingerprint>2000000000000000000000000000000800000000008100300000000000000000000000000000004000020000000004800000000000000000000000100000000000000000000000000000002000000020000000000001001004000000000000000000010000100810000000100000000000201000000400000000000000000000000000000000800000000000000080000000000100040020000000000000000000040000000000040000280000000000000001000000090001400000080000040000800000002000000000000000400000000000000000000200000000000000002000000801000040000000000400400000100000000100000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>7114c4208d13865481801be18138a0001a00160081052000203d20408224485e6c220050139000000100490800c00000246002a4408d3621002e743900a04090c7130c0012800603009050f012f203000854858051611f3340041562402259040c38052f00488220480c8480ddbc004d20c680508125e5065198245002710212104410084efc82080c060254c82c0088391d88124c409e8a5327082060c2408040f3109510b0c02002040968017c35108ac004028941084811804a100cc00212a00000a404d8003301808480541102910c010010034051000d61028028400300901041101a81012011000483511220820050043091c2040ed108100052000602</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������#���$���€�� 
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  <structure-indexed-at type="dateTime">2026-09-19T04:29:42Z</structure-indexed-at>
</compound>
