<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">99863</id>
  <title nil="true"/>
  <common-name>2-[[4-(Diethylamino)phenyl]azo]-6-ethoxy-3-ethylbenzothiazolium chloride</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>109590</pubchem-id>
  <chemical-formula>C21H27N4OS</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">2026-04-05T07:11:11Z</created-at>
  <updated-at type="dateTime">2026-04-05T07:11:11Z</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>[Cl-].CCOC1=CC2=C(C=C1)[N+](CC)=C(S2)N=NC1=CC=C(C=C1)N(CC)CC</moldb-smiles>
  <moldb-formula>C21H27N4OS</moldb-formula>
  <moldb-inchi>InChI=1/C21H27N4OS.ClH/c1-5-24(6-2)17-11-9-16(10-12-17)22-23-21-25(7-3)19-14-13-18(26-8-4)15-20(19)27-21;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1</moldb-inchi>
  <moldb-inchikey>SLEICUQLEDIPQH-UHFFFAOYSA-M</moldb-inchikey>
  <moldb-average-mass type="decimal">418.98</moldb-average-mass>
  <moldb-mono-mass type="decimal">383.1905575</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>CHEM095756</chemdb-id>
  <dsstox-id>DTXSID60887192</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00062788</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>Organoheterocyclic compounds</superklass>
  <klass>Benzothiazoles</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0082389</sync-id>
  <structure-inchikey>SLEICUQLEDIPQH-UHFFFAOYSA-M</structure-inchikey>
  <structure-fingerprint>400800000000000000000002040080000200000000400000000000002000000200001000000000000000000000000000001000000040000000000000000000000000000000000000000000010001100000204000000000000000000000000000000000000104400000000001800000080000000000000000000010040000400008000000000000000000000000000000000020000000000000000004000200000000000080000000000000000080000000000040000000000000000000100000000000000000000000181000000000000000200000080002000000000000002002040000200010000000008000000000000000000000001</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€�� ����ÿ��`�������`�������(������@(������@h�������@(������@(������@h�������@h�������`*��������`�������`������@(������@(�������(�������(������@(������@h�������@h�������@(������@h�������@h��������(�������`�������`�������`�������`�������������� ��h���h���h���h��	h��
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  <structure-indexed-at type="dateTime">2026-09-19T04:38:57Z</structure-indexed-at>
</compound>
