<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">100285</id>
  <title nil="true"/>
  <common-name>3-[[Imino(methylphenylamino)methyl]thio]propanesulphonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>21149734</pubchem-id>
  <chemical-formula>C11H16N2O3S2</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">2026-04-05T07:39:08Z</created-at>
  <updated-at type="dateTime">2026-04-05T07:39:08Z</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>CC1=CC=CC=C1NC(=N)SCCCS(O)(=O)=O</moldb-smiles>
  <moldb-formula>C11H16N2O3S2</moldb-formula>
  <moldb-inchi>InChI=1/C11H16N2O3S2/c1-13(10-6-3-2-4-7-10)11(12)17-8-5-9-18(14,15)16/h2-4,6-7,12H,5,8-9H2,1H3,(H,14,15,16)</moldb-inchi>
  <moldb-inchikey>VXYYBOYEQWTFHI-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">288.38</moldb-average-mass>
  <moldb-mono-mass type="decimal">288.0602344</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>CHEM096178</chemdb-id>
  <dsstox-id>DTXSID80917566</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00063304</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>Benzene and substituted derivatives</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0161071</sync-id>
  <structure-inchikey>IPBDARPBQYGOBG-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>800000000800100000000000000000000000000000000000000000000000000000024000000040000000000000000000000040000000000000000000000000008000000100020020200000000000000000000000000000000000010000000000000000000000000000000000000000000000000000000000000040000000804080000000000080008002000100000080000000000000000040000000000000000000080100040000000000000000080000000000000000000000000000000000000000000100008000008000002000000200000000000000008000000000000040000000010000000000000000000001000001000000</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��� �� �	(��
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����������������������h�B���������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:39:11Z</structure-indexed-at>
</compound>
