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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:52:41 UTC
Update Date2023-02-21 17:31:06 UTC
HMDB IDHMDB0062721
Secondary Accession Numbers
  • HMDB62721
Metabolite Identification
Common Name3-ethylphenyl Sulfate
Description3-ethylphenyl Sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 3-ethylphenyl Sulfate is an extremely strong acidic compound (based on its pKa). An aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3.
Structure
Data?1677000666
Synonyms
ValueSource
3-Ethylphenol sulfateChEBI
3-Ethylphenol sulfuric acidGenerator
3-Ethylphenol sulphateGenerator
3-Ethylphenol sulphuric acidGenerator
3-Ethylphenyl sulfuric acidGenerator
3-Ethylphenyl sulphateGenerator
3-Ethylphenyl sulphuric acidGenerator
Chemical FormulaC8H10O4S
Average Molecular Weight202.22
Monoisotopic Molecular Weight202.029979976
IUPAC Name(3-ethylphenyl)oxidanesulfonic acid
Traditional Name(3-ethylphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCC1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
InChI KeyDMIBREBMNWKSQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.84 g/lALOGPS
LogP0.09ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.09ALOGPS
logP2.15ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.67 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.57731661259
DarkChem[M-H]-141.58331661259
DeepCCS[M+H]+144.25730932474
DeepCCS[M-H]-141.86130932474
DeepCCS[M-2H]-176.73830932474
DeepCCS[M+Na]+151.82430932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.332859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C12579.4Standard polar33892256
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C11565.2Standard non polar33892256
3-ethylphenyl SulfateCCC1=CC(OS(O)(=O)=O)=CC=C11650.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11660.0Semi standard non polar33892256
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C11700.3Standard non polar33892256
3-ethylphenyl Sulfate,1TMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12353.5Standard polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C11901.2Semi standard non polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C11953.6Standard non polar33892256
3-ethylphenyl Sulfate,1TBDMS,isomer #1CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12429.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00du-3910000000-3ff8a58d3272a0be8a512017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-ethylphenyl Sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Positive-QTOFsplash10-0udi-0390000000-3b2133916d86eecc6da62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOFsplash10-05g0-1910000000-36367f3b89f663a068fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOFsplash10-0udi-9100000000-6cd05dcec32c94448bdf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOFsplash10-0udi-0190000000-e38e9886bb6e062c75b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOFsplash10-00di-0920000000-2d0c79f27b9fe61e7bc52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOFsplash10-00dl-9800000000-cc04abfa9a029ece61002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Positive-QTOFsplash10-0udi-0390000000-ac7a5ea8c599d4b2eff22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Positive-QTOFsplash10-0kmi-2920000000-af0b52565af2e3d75d132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Positive-QTOFsplash10-0ufr-9800000000-5b244d221171178bea8f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 10V, Negative-QTOFsplash10-0udi-0090000000-d879eeddb3dd2e6e7b2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 20V, Negative-QTOFsplash10-0002-9020000000-5c1e7e714796fc05e2c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-ethylphenyl Sulfate 40V, Negative-QTOFsplash10-0002-9000000000-d6f8bfdb13e84a4061582021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB034851
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86290012
PDB IDNot Available
ChEBI ID82935
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. Suhre K, Shin SY, Petersen AK, Mohney RP, Meredith D, Wagele B, Altmaier E, Deloukas P, Erdmann J, Grundberg E, Hammond CJ, de Angelis MH, Kastenmuller G, Kottgen A, Kronenberg F, Mangino M, Meisinger C, Meitinger T, Mewes HW, Milburn MV, Prehn C, Raffler J, Ried JS, Romisch-Margl W, Samani NJ, Small KS, Wichmann HE, Zhai G, Illig T, Spector TD, Adamski J, Soranzo N, Gieger C: Human metabolic individuality in biomedical and pharmaceutical research. Nature. 2011 Aug 31;477(7362):54-60. doi: 10.1038/nature10354. [PubMed:21886157 ]