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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:45 UTC
Update Date2023-02-21 17:20:09 UTC
HMDB IDHMDB0031233
Secondary Accession Numbers
  • HMDB31233
Metabolite Identification
Common NameEthyl hydrogen sulfate
DescriptionEthyl hydrogen sulfate, also known as ethyl sulfate or ethylsulfuric acid, belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Based on a literature review a significant number of articles have been published on Ethyl hydrogen sulfate.
Structure
Data?1677000009
Synonyms
ValueSource
Ethyl hydrogen sulfuric acidGenerator
Ethyl hydrogen sulphateGenerator
Ethyl hydrogen sulphuric acidGenerator
Ethyl sulfateHMDB
Ethyl sulphateHMDB
Ethylsulfuric acidHMDB
Ethylsulphuric acidHMDB
Monoethyl sulfateHMDB
Monoethyl sulfate, 9ciHMDB
Monoethyl sulphateHMDB
Monoethyl sulphate, 9ciHMDB
Sulfethylic acidHMDB
Sulfovinic acidHMDB
Sulfuric acid, monoethyl esterHMDB
EthoxysulfonateHMDB
EthoxysulphonateHMDB
Ethoxysulphonic acidHMDB
Chemical FormulaC2H6O4S
Average Molecular Weight126.132
Monoisotopic Molecular Weight125.99867937
IUPAC Nameethoxysulfonic acid
Traditional Nameethyl sulfate
CAS Registry Number540-82-9
SMILES
CCOS(O)(=O)=O
InChI Identifier
InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
InChI KeyKIWBPDUYBMNFTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility31.5 g/LALOGPS
logP-1.6ALOGPS
logP-0.11ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23 m³·mol⁻¹ChemAxon
Polarizability10.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.35631661259
DarkChem[M-H]-117.0731661259
DeepCCS[M+H]+133.54230932474
DeepCCS[M-H]-130.7430932474
DeepCCS[M-2H]-167.01530932474
DeepCCS[M+Na]+141.76730932474
AllCCS[M+H]+131.032859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-127.632859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl hydrogen sulfateCCOS(O)(=O)=O1747.1Standard polar33892256
Ethyl hydrogen sulfateCCOS(O)(=O)=O927.7Standard non polar33892256
Ethyl hydrogen sulfateCCOS(O)(=O)=O1038.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl hydrogen sulfate,1TMS,isomer #1CCOS(=O)(=O)O[Si](C)(C)C1141.8Semi standard non polar33892256
Ethyl hydrogen sulfate,1TMS,isomer #1CCOS(=O)(=O)O[Si](C)(C)C1053.5Standard non polar33892256
Ethyl hydrogen sulfate,1TBDMS,isomer #1CCOS(=O)(=O)O[Si](C)(C)C(C)(C)C1399.0Semi standard non polar33892256
Ethyl hydrogen sulfate,1TBDMS,isomer #1CCOS(=O)(=O)O[Si](C)(C)C(C)(C)C1352.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9200000000-17738a3716853cd6a0412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl hydrogen sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl hydrogen sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl hydrogen sulfate 10V, Negative-QTOFsplash10-0002-9300000000-620379edca41de90b8d32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl hydrogen sulfate 40V, Negative-QTOFsplash10-004i-9000000000-981a5a0ee1738f6dd44b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ethyl hydrogen sulfate 20V, Negative-QTOFsplash10-0002-9000000000-2bcca3d457e8f9197dda2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 10V, Positive-QTOFsplash10-004i-2900000000-99c62d7bf5d5abe6b5f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 20V, Positive-QTOFsplash10-057j-9800000000-be2ef947ca072adf19602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 40V, Positive-QTOFsplash10-003s-9300000000-64313b0300b9c50d51d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 10V, Negative-QTOFsplash10-00di-1900000000-4caa23add39a19b412d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 20V, Negative-QTOFsplash10-00dj-9600000000-7bb93889a1926f7d0e2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 40V, Negative-QTOFsplash10-000t-9000000000-0da26e19c07b3422d2042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 10V, Negative-QTOFsplash10-00di-2900000000-08f5599dc364d52642cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 20V, Negative-QTOFsplash10-0002-9200000000-c62dc1cf8b84a4eb4cf32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 40V, Negative-QTOFsplash10-0002-9000000000-b427a7756f10c58e23532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 10V, Positive-QTOFsplash10-001j-9100000000-6061b53ffe10f94d38152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 20V, Positive-QTOFsplash10-0002-9000000000-381123b7a20eff7ea7272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl hydrogen sulfate 40V, Positive-QTOFsplash10-03di-9000000000-4256bee7c9b14e90e6072021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003258
KNApSAcK IDNot Available
Chemspider ID5782
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6004
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .