<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">95609</id>
  <title nil="true"/>
  <common-name>2-Chloropropyl toluene-4-sulphonate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>108254</pubchem-id>
  <chemical-formula>C10H13ClO3S</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">2026-04-05T03:28:58Z</created-at>
  <updated-at type="dateTime">2026-04-05T03:28:58Z</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>CC(Cl)COS(=O)(=O)C1=CC=C(C)C=C1</moldb-smiles>
  <moldb-formula>C10H13ClO3S</moldb-formula>
  <moldb-inchi>InChI=1/C10H13ClO3S/c1-8-3-5-10(6-4-8)15(12,13)14-7-9(2)11/h3-6,9H,7H2,1-2H3</moldb-inchi>
  <moldb-inchikey>DTCLMCCJGBPJJJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">248.72</moldb-average-mass>
  <moldb-mono-mass type="decimal">248.027393</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>CHEM091502</chemdb-id>
  <dsstox-id>DTXSID00969885</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00057599</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>Benzenesulfonic acids and derivatives</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0128653</sync-id>
  <structure-inchikey>DTCLMCCJGBPJJJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000801000000200000000000000002000002000001000000000001000000001000000020000080000000000000000000000000000000000000000000000000000000000000000000020000000000100001000000000000000000000000000000000000000000000000020020000000000000000000000800000000040000000000000000000000000000000000000000000000000000000000000000000000000000000080000000000000000000000080000000000000000000000000000000000000000000000000010000000002000001200000000000000000100000000000041000000000080000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`������� ������`������� ������ ������(�������(������@(������@h�������@h�������@(�������`������@h�������@h����������������������������������	h�	
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	����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:36:31Z</structure-indexed-at>
</compound>
