<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">98410</id>
  <title nil="true"/>
  <common-name>Sodium 1-amino-9,10-dihydro-4-[(4-methyl-2-nitrophenyl)amino]-9,10-dioxoanthracene-2-sulphonate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id nil="true"/>
  <chemical-formula>C21H16N3O7S</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">2026-04-05T06:03:51Z</created-at>
  <updated-at type="dateTime">2026-04-05T06:03:51Z</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+].CC1=CC(=C(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S([O-])(=O)=O)C=C1)N(=O)=O</moldb-smiles>
  <moldb-formula>C21H16N3O7S</moldb-formula>
  <moldb-inchi>InChI=1/C21H15N3O7S.Na/c1-10-6-7-13(15(8-10)24(27)28)23-14-9-16(32(29,30)31)19(22)18-17(14)20(25)11-4-2-3-5-12(11)21(18)26;/h2-9,23H,22H2,1H3,(H,29,30,31);/q;+1/p-1</moldb-inchi>
  <moldb-inchikey>HISYRAAAHXMLNB-UHFFFAOYSA-M</moldb-inchikey>
  <moldb-average-mass type="decimal">475.41</moldb-average-mass>
  <moldb-mono-mass type="decimal">454.0708959</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>CHEM094303</chemdb-id>
  <dsstox-id>DTXSID101000779</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00060950</susdat-id>
  <iupac nil="true"/>
  <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>Anthracenes</klass>
  <subklass>Anthraquinones</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0121647</sync-id>
  <structure-inchikey>HISYRAAAHXMLNB-UHFFFAOYSA-M</structure-inchikey>
  <structure-fingerprint>4000000000000000000000000000000000080000000000000000000000100000000010000000002000000002a0000000008000000000000000000000001008000000000220000000000000000000000000a0000000000040001800000000400000000000000000100200000000140000000000000000000000040080000004000000000040000000800000000000000080001000001100040080000000000000000000040000000004000001080000000000000000004000080000000000000001000000000000000000000000000000000000000000002000001200000000020000000100000000800040000000000000000000001000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>7136c2408d33867085485be58138b2001a00140281072210a03de0708224485c6c221050139000000140490800c0000005600224408d322101ae7539c0a04190c7110ca816801443009010d012f212000804c58151711f374204156240225a440c38452f004c3229600c8480dd9c006eb0c680528121c18671982c5002710b06105410094efc86080c060a54c82c0288399d8a124c421eea53238c2060c2448441f3309601b3d22202065968017c35940ac00402a943185010b04a100cc00212a00010a404d82233198184a2571503910c012010035471008d61a2802a000300913869341a810121110084815116a0822c50063090c2840ed108120052800e02</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������!���#���€�� 
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  <structure-indexed-at type="dateTime">2026-09-19T04:38:10Z</structure-indexed-at>
</compound>
