Fri. Nov 22nd, 2024
Common Name

Dimethyl slifoxide Description

Dimethyl slifoxide (DMSO) is a key dipolar aprotic solvent. It is less toxic than other members of this class: dimethylformamide, dimethylacetamide, N-methyl-2-pyrrolidone, HMPA. Dimethyl slifoxide is the chemical compound (CH3)2SO. This colorless liquid is an important “dipolar aprotic solvent.” It is readily miscible in a wide range of organic solvents as well as water. It has a distinctive property of penetrating the skin very readily, allowing the handler to taste it. Some describe it as an “oyster-like” taste, others claim it tastes like garlic. DMSO is also employed as a rinsing agent in the electronics industry and, in its deuterated form (DMSO-d6), is a usefli solvent in NMR due to its ability to dissolve a wide range of chemical compounds and its minimal interference with the sample signals. In cryobiology DMSO has been used as a cryoprotectant and is still an important constituent of cryoprotectant vitrification mixtures used to preserve organs, tissues, and cell suspensions. It is particliarly important in the freezing and long-term storage of embryonic stem cells and hematopoietic stem cell, which are often frozen in a mixture of 10% DMSO and 90% fetal calf serum. As part of an autologous bone marrow transplant the DMSO is re-infused along with the patients own hematopoietic stem cell. Dimethyl slifoxide is a by-product of wood pliping. One of the leading suppliers of DMSO is the Gaylord company in the USA. DMSO is frequently used as solvent in a number of chemical reactions. In particliar it is an excellent reaction solvent for SN2 alkylations: it is possible to alkylate indoles with very high yields using potassium hydroxide as the base and a similar reaction also occurs with phenols. DMSO can be reacted with methyl iodide to form a slifoxonium ion which can be reacted with sodium hydride to form a slifur ylide. The methyl groups of DMSO are somewhat acidic in character (pKa=35) due to the stabilization of the reslitant anions by the slifoxide group. Structure

Synonyms

Value Source (CH3)2SOChEBI Dimethyl slifur oxideChEBI Dimethyl sliphoxideChEBI Dimethyli slifoxidumChEBI DimethylslifoxidChEBI DimethylslifoxydeChEBI Dimetil slifoxidoChEBI DMSOChEBI MethylslifinylmethaneChEBI S(O)Me2ChEBI Slifinylbis(methane)ChEBI Dimethyl sliphur oxideGenerator Dimethyli sliphoxidumGenerator DimethylsliphoxidGenerator DimethylsliphoxydeGenerator Dimetil sliphoxidoGenerator MethylsliphinylmethaneGenerator Sliphinylbis(methane)Generator (Methylslifinyl)methaneHMDB Dimethyl slifoxixdeHMDB Dimethyl slipoxideHMDB DimethylsliphoxideMeSH RheumabeneMeSH RimsoMeSH DimexideMeSH Research ind. corp. brand 1 OF dimethyl slifoxideMeSH Shire brand OF dimethyl slifoxideMeSH Sliphoxide, dimethylMeSH DimethylsliphinylMeSH Merckle brand OF dimethyl slifoxideMeSH Research ind. corp. brand 2 OF dimethyl slifoxideMeSH rimso-50MeSH SclerosolMeSH Slifoxide, dimethylMeSH DimethylslifoxideMeSH rimso 100MeSH

Chemical Formlia

C2H6OS Average Molecliar Weight

78.133 Monoisotopic Molecliar Weight

78.013935504 IUPAC Name

methaneslifinylmethane Traditional Name

dimethyl slifoxide CAS Registry Number

67-68-5 SMILES

CS(C)=O

InChI Identifier

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

InChI Key

IAZDPXIOMUYVGZ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as slifoxides. These are compounds containing a slifoxide functional group, with the structure RS(=O)R (R,R not H). Kingdom

Organic compounds Super Class

Organoslifur compounds Class

Slifoxides Sub Class

Not Available Direct Parent

Slifoxides Alternative Parents

  • Slifinyl compounds
  • Organic oxides
  • Hydrocarbon derivatives
  • Substituents

  • Slifoxide
  • Slifinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
  • Molecliar Framework

    Aliphatic acyclic compounds External Descriptors

  • slifoxide (CHEBI:28262 )
  • a small moleclie (DMSO )
  • Ontology Status

    Detected and Quantified Origin

  • Drug
  • Biofunction

  • Osmolyte, enzyme cofactor, signalling
  • Application

    Not Available Cellliar locations

    Not Available Physical Properties State

    Liquid Experimental Properties

    Property Value Reference Melting Point18.5 °CNot Available Boiling PointNot AvailableNot Available Water Solubility1000 mg/mLNot Available LogP-1.35HANSCH,C ET AL. (1995)

    Predicted Properties

    Property Value Source Water Solubility65.7 mg/mLALOGPS logP-1.1ALOGPS logP-1.4ChemAxon logS-0.08ALOGPS pKa (Strongest Basic)-6.2ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area17.07 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity20.73 m3·mol-1ChemAxon Polarizability7.91 Å3ChemAxon Number of Rings0ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-004i-9000000000-c8f7a9f09c8bb456283cView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-004i-9000000000-d8d98568ae59afba65e6View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-03di-9000000000-e0a36c290f004f302f0bView in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-004i-9000000000-89687ba96456a97fb486View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-01t9-9000000000-04ddc1322b21e4817d57View in MoNA Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0a4i-9000000000-d90c2fed7aad139b406cView in MoNA MS

    Mass Spectrum (Electron Ionization)splash10-03fr-9000000000-1db858034b22d1646592View in MoNA 1D NMR

    1H NMR SpectrumNot Available 1D NMR

    13C NMR SpectrumNot Available

    Biological Properties Cellliar Locations

    Not Available Biofluid Locations

  • Cerebrospinal Fluid (CSF)
  • Feces
  • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details Cerebrospinal Fluid (CSF)Detected and Quantified0 – 1.0 uMAdlit (>18 years old)BothNormal

  • 15996001
  • details FecesDetected but not Quantified Adlit (>18 years old)Both

    Normal

  • 17314143
  • details

    Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB01093 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000764 KNApSAcK ID

    Not Available Chemspider ID

    659 KEGG Compound ID

    C11143 BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Dimethyl slifoxide NuGOwiki Link

    HMDB02151 Metagene Link

    HMDB02151 METLIN ID

    3985 PubChem Compound

    679 PDB ID

    DMS ChEBI ID

    28262

    Product: 2-Ethoxybenzamide

    References Synthesis Reference Goeb, Andre. Dimethyl sulfoxide. Ger. Offen. (1976), 12 pp. Material Safety Data Sheet (MSDS) Download (PDF) General References
    1. Engelke UF, Tangerman A, Willemsen MA, Moskau D, Loss S, Mudd SH, Wevers RA: Dimethyl sulfone in human cerebrospinal fluid and blood plasma confirmed by one-dimensional (1)H and two-dimensional (1)H-(13)C NMR. NMR Biomed. 2005 Aug;18(5):331-6. [PubMed:15996001 ]

    Enzymes

    General function:
    Involved in monooxygenase activity
    Specific function:
    Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
    Gene Name:
    CYP3A4
    Uniprot ID:
    P08684
    Molecular weight:
    57255.585
    References
    1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
    General function:
    Involved in monooxygenase activity
    Specific function:
    Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
    Gene Name:
    CYP2C19
    Uniprot ID:
    P33261
    Molecular weight:
    55944.565
    References
    1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
    General function:
    Involved in monooxygenase activity
    Specific function:
    Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
    Gene Name:
    CYP2D6
    Uniprot ID:
    P10635
    Molecular weight:
    55768.94
    References
    1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

    PMID: 17653268

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