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Record Information
Version1.0
Creation Date2016-05-19 01:33:01 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004035
Identification
Common NameDimethyl sulfate
ClassSmall Molecule
DescriptionThe dimethyl ester of sulfuric acid.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2A
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
DimethoxysulfoneChEBI
Dimethyl monosulfateChEBI
Dimethyl sulphateChEBI
DMSChEBI
Sulfate dimethyliqueChEBI
Sulfato de dimetiloChEBI
Sulfuric acid dimethyl esterChEBI
Sulfuric acid, dimethyl esterChEBI
DimethoxysulphoneGenerator
Dimethyl monosulfuric acidGenerator
Dimethyl monosulphateGenerator
Dimethyl monosulphuric acidGenerator
Dimethyl sulfuric acidGenerator
Dimethyl sulphuric acidGenerator
Sulfuric acid dimethyliqueGenerator
Sulphate dimethyliqueGenerator
Sulphuric acid dimethyliqueGenerator
Sulphato de dimetiloGenerator
Sulfate dimethyl esterGenerator
Sulphate dimethyl esterGenerator
Sulphuric acid dimethyl esterGenerator
Sulfate, dimethyl esterGenerator
Sulphate, dimethyl esterGenerator
Sulphuric acid, dimethyl esterGenerator
Dimethyl sulfate, 3H-labeledMeSH
DimethylsulfateMeSH
Chemical FormulaC2H6O4S
Average Molecular Mass126.130 g/mol
Monoisotopic Mass125.999 g/mol
CAS Registry Number77-78-1
IUPAC Namedimethyl sulfate
Traditional Namedimethyl sulfate
SMILESCOS(=O)(=O)OC
InChI IdentifierInChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
InChI KeyVAYGXNSJCAHWJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility28.1 g/LALOGPS
logP-0.6ALOGPS
logP-0.086ChemAxon
logS-0.65ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.74 m³·mol⁻¹ChemAxon
Polarizability10.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0059-9600000000-8ded063bda4057784a43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-b088d7c34989683319e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-bfe1e2bb6de354b0f154View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-003s-9500000000-08b17b9d0b4d2e7dbfd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-a410b7a12b27be5b4a97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3900000000-380aef5c4c3b4f9a508aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-20e32a2114c1a8413074View in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062108
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDimethyl sulfate
Chemspider IDNot Available
ChEBI ID59050
PubChem Compound ID6497
Kegg Compound IDC19177
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=2299638