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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:55:52 UTC
Update Date2019-01-11 20:02:15 UTC
HMDB IDHMDB0042046
Secondary Accession Numbers
  • HMDB42046
Metabolite Identification
Common NameTreosulfan
DescriptionTreosulfan 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.
Structure
Data?1547236935
Synonyms
ValueSource
(2S,3S)-Threitol 1,4-bismethanesulfonateHMDB
1,4-Dimethanesulfonate(2S,3S)-threitolHMDB
1,4-Dimethanesulfonatel-(+ )-threitolHMDB
1,4-Dimethanesulfonatel-threitolHMDB
DHBHMDB
DihydroxybusulfanHMDB
DihydroxymyleranHMDB
L-Threitol 1,4-dimethanesulfonateHMDB
L-Threitol, 1, 4-bis(methanesulfonate)HMDB
L-Threitol-1, 4-bis(methanesulfonate)HMDB
L-Threitol-1,4-bis(methanesulfonate)HMDB
L-Threityl dimesylateHMDB
TresulfanHMDB
Treosulfan, (r*,s*)-isomerMeSH
Treosulfan, (R-(r*,r*))-isomerMeSH
Treosulfan, ((r*,r*)-(+-))-isomerMeSH
Treosulfan, (r*,r*)-isomerMeSH
L-DihydroxybusulfanMeSH
L-Threitol-1,4-bismethanesulfonateMeSH
Chemical FormulaC6H14O8S2
Average Molecular Weight278.301
Monoisotopic Molecular Weight278.013008804
IUPAC Name2,3-dihydroxy-4-(methanesulfonyloxy)butyl methanesulfonate
Traditional Nametreosulfan
CAS Registry Number299-75-2
SMILES
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O
InChI Identifier
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
InChI KeyYCPOZVAOBBQLRI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acid esters
Alternative Parents
Substituents
  • Organosulfonic acid ester
  • Sulfonic acid ester
  • Sulfonyl
  • Methanesulfonate
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Role

Indirect biological role:

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17 g/LALOGPS
logP-1.5ALOGPS
logP-2.6ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.99ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.98 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2910000000-7b870a14b1617dd5f13fJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-08or-9144100000-e1ca3fdcf6d66c408f3bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-df280d54c803c5bc66c3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00v3-1930000000-4bf0f20ffa5b2dd46a46JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-6900000000-f4a4a07a9dd21c8f4e45JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3690000000-1a343f8ec1bd0c60c612JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9310000000-606ef41892f23d8f38d1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-11d09c630882cc199423JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8937
KEGG Compound IDC19557
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTreosulfan
METLIN IDNot Available
PubChem Compound9296
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available