<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">320374</id>
  <title nil="true"/>
  <common-name>7-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>117030</pubchem-id>
  <chemical-formula>C20H12Cl3N5O9S3</chemical-formula>
  <weight>668.9</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">2026-08-29T19:15:15Z</created-at>
  <updated-at type="dateTime">2026-08-29T19:15:15Z</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>C1=CC(=CC=C1NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O</moldb-smiles>
  <moldb-formula>C20H12Cl3N5O9S3</moldb-formula>
  <moldb-inchi>InChI=1S/C20H12Cl3N5O9S3/c21-17-18(22)25-20(23)26-19(17)24-9-1-3-10(4-2-9)27-28-11-5-13-14(15(6-11)39(32,33)34)7-12(38(29,30)31)8-16(13)40(35,36)37/h1-8H,(H,24,25,26)(H,29,30,31)(H,32,33,34)(H,35,36,37)</moldb-inchi>
  <moldb-inchikey>ACQHNCUFSICMOJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">666.886274</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>3.9</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>CHEM316267</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>7-[[4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic 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" nil="true"/>
  <sync-id>CED0271122</sync-id>
  <structure-inchikey>ACQHNCUFSICMOJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>1000000000000000000000000000100200004000000000000200000000005000010020000002000800000000000100000000000100000000000000000400000008000000020000020000000000000080004000000008000000000010000000810000000100080020000003000000000000008000010000000000000000000000000000000000080000000000000000000000000000000000000000000004020040000080000000000000000000000088000000000080800000000000100000000000000000000000090000000000000000200000000200000000000000003000040000000000000000000000000000000420000000000</structure-fingerprint>
  <structure-pattern-fingerprint>7114c4608d33827081801be181b8a2009a0014828107a050a0bd20508a34ee5e6c220875139000080100492800c8200004600324408d3625816e6d3980a44010c7119ca912801413109012401af202000806c59151211f37400475624422d2078c18652f084c12204c0c8480dd9c204d30c690728101c50671d82c5302711a17104418084efc82280c061250c8ac0288391dd8124c42be0a5723082060c24684e1d3109300b0d2300a046968017c37344ac8040289c3084810b04ab04cc00212a10010a4acd80377198084a0571146990d010014436871008d790280284003069038413418890120134c0413d91620822852043090c2040ed31892005a000602</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����������������������� ���!��"h�"#h�"$�$%��$&amp;��$'���h���h�#�h���h�B�������������	
�������"#������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:25:33Z</structure-indexed-at>
</compound>
