<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4772</id>
  <title>T3D4717</title>
  <common-name>Treosulfan</common-name>
  <description>Treosulfan belongs to the family of Methanesulfonates. These are compounds containing a methanesulfonate moiety, which consists of a methane linked to the sulfur atom of a sulfonate group.</description>
  <cas>299-75-2</cas>
  <pubchem-id>9296</pubchem-id>
  <chemical-formula>C6H14O8S2</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <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></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>1, carcinogenic to humans. (L135)</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T02:06:15Z</created-at>
  <updated-at type="dateTime">2026-05-14T19:11:33Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/treosulfan</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C19557</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id>DB11678</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O</moldb-smiles>
  <moldb-formula>C6H14O8S2</moldb-formula>
  <moldb-inchi>InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3</moldb-inchi>
  <moldb-inchikey>YCPOZVAOBBQLRI-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">278.301</moldb-average-mass>
  <moldb-mono-mass type="decimal">278.013008804</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>-2.6</logp>
  <hmdb-id>HMDB42046</hmdb-id>
  <chembl-id></chembl-id>
  <chemspider-id>8937</chemspider-id>
  <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>CHEM003675</chemdb-id>
  <dsstox-id>DTXSID0026173</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00007093</susdat-id>
  <iupac>(2S,3S)-2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate</iupac>
  <moldb-polar-surface-area>127.19999999999999</moldb-polar-surface-area>
  <moldb-refractivity>51.9836</moldb-refractivity>
  <moldb-polarizability>24.614924792298275</moldb-polarizability>
  <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count>
  <moldb-acceptor-count>6</moldb-acceptor-count>
  <moldb-donor-count>2</moldb-donor-count>
  <moldb-pka-strongest-acidic>12.989807576484225</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>-3.5463876459423735</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>0</moldb-number-of-rings>
  <moldb-alogps-logp>-1.53</moldb-alogps-logp>
  <moldb-alogps-logs>-1.21</moldb-alogps-logs>
  <moldb-alogps-solubility>1.70e+01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic acids and derivatives</superklass>
  <klass>Organic sulfonic acids and derivatives</klass>
  <subklass>Organosulfonic acids and derivatives</subklass>
  <paper-count type="integer">2324</paper-count>
  <sync-id>CED0006144</sync-id>
  <structure-inchikey>YCPOZVAOBBQLRI-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000801000000200000000000000000000000000100000000000000000000000000000020000000000000000000000000000004000000000000000000000000000000000000000000020000000000900000000000000000000000000010000000000000040000080000000000000000000000000000000000000000040000000000000000000001000000000000000000000000000000000000000000000000000000040000000000000000000000000080000000000000000000000000000000000000000000000000000000000000020000000000000000000000000000000000000000000000000000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������(�������(������� ������`�������`�������`�������`�������`�������`������� ������ ������`�������(�������(���������������������������������	��
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  <structure-indexed-at type="dateTime">2026-09-19T04:01:27Z</structure-indexed-at>
</compound>
