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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 17:54:49 UTC
Update Date2022-03-07 03:18:20 UTC
HMDB IDHMDB0240706
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylparaben sufate
DescriptionEthylparaben sufate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on Ethylparaben sufate.
Structure
Thumb
Synonyms
ValueSource
Ethyl 4-sulfooxybenzoateChEBI
Ethyl p-hydroxybenzoate sulfateChEBI
Ethyl para-hydroxybenzoate sulfateChEBI
Ethyl paraben sulfateChEBI
Ethylparaben sulfateChEBI
Ethyl 4-sulfooxybenzoic acidGenerator
Ethyl 4-sulphooxybenzoateGenerator
Ethyl 4-sulphooxybenzoic acidGenerator
Ethyl p-hydroxybenzoate sulphateGenerator
Ethyl p-hydroxybenzoic acid sulfuric acidGenerator
Ethyl p-hydroxybenzoic acid sulphuric acidGenerator
Ethyl para-hydroxybenzoate sulphateGenerator
Ethyl para-hydroxybenzoic acid sulfuric acidGenerator
Ethyl para-hydroxybenzoic acid sulphuric acidGenerator
Ethyl paraben sulfuric acidGenerator
Ethyl paraben sulphateGenerator
Ethyl paraben sulphuric acidGenerator
Ethylparaben sulfuric acidGenerator
Ethylparaben sulphateGenerator
Ethylparaben sulphuric acidGenerator
Ethylparaben sufic acidGenerator
Ethyl 4-hydroxybenzoate sulphateHMDB
Ethyl 4-hydroxybenzoic acid sulfuric acidHMDB
Ethyl 4-hydroxybenzoic acid sulphuric acidHMDB
Chemical FormulaC9H10O6S
Average Molecular Weight246.23
Monoisotopic Molecular Weight246.019809216
IUPAC Name[4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid
Traditional Name[4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C1
InChI Identifier
InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChI KeyLJXYMXIWXRFOHR-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
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP-0.3ALOGPS
logP1.55ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.8 m³·mol⁻¹ChemAxon
Polarizability22.51 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
DeepCCS[M+H]+157.7430932474
DeepCCS[M-H]-155.38230932474
DeepCCS[M-2H]-188.26830932474
DeepCCS[M+Na]+163.83330932474
AllCCS[M+H]+153.632859911
AllCCS[M+H-H2O]+150.032859911
AllCCS[M+NH4]+156.932859911
AllCCS[M+Na]+157.932859911
AllCCS[M-H]-149.532859911
AllCCS[M+Na-2H]-150.032859911
AllCCS[M+HCOO]-150.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethylparaben sufateCCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C13465.3Standard polar33892256
Ethylparaben sufateCCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C11791.7Standard non polar33892256
Ethylparaben sufateCCOC(=O)C1=CC=C(OS(O)(=O)=O)C=C11938.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylparaben sufate,1TMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C11969.4Semi standard non polar33892256
Ethylparaben sufate,1TMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12020.3Standard non polar33892256
Ethylparaben sufate,1TMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C12891.0Standard polar33892256
Ethylparaben sufate,1TBDMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12222.7Semi standard non polar33892256
Ethylparaben sufate,1TBDMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12262.3Standard non polar33892256
Ethylparaben sufate,1TBDMS,isomer #1CCOC(=O)C1=CC=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12920.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-3490000000-36ad5daec87f9a1695f52018-04-09Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [4-(ethoxycarbonyl)phenyl]oxidanesulfonic acid 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 - Ethylparaben sufate 10V, Positive-QTOFsplash10-0002-0190000000-2774b910a948fbd944512018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Positive-QTOFsplash10-0g02-1960000000-5ba85b9f05f5ed0c94a82018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Positive-QTOFsplash10-03di-9200000000-88615a169659867afc392018-04-05Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Negative-QTOFsplash10-0002-0190000000-498336e7059db9d16c472018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Negative-QTOFsplash10-014i-2930000000-ed75b77d450d34abe3a72018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Negative-QTOFsplash10-00rf-9700000000-6d1c9e94527f7913abdf2018-04-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Negative-QTOFsplash10-0002-0090000000-ef4dc5830162e4d44a8b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Negative-QTOFsplash10-00xs-1790000000-80ec35f4b255f31a4b2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Negative-QTOFsplash10-0002-9500000000-9c5354b250517dc5f0702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 10V, Positive-QTOFsplash10-0002-0090000000-cf1970e88bc6db6ac8cf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 20V, Positive-QTOFsplash10-0ufs-0190000000-a32aa0c1a5bb946d12482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylparaben sufate 40V, Positive-QTOFsplash10-0a4j-1900000000-32a24a61a9e2aae2f05e2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID58827643
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22908099
PDB IDNot Available
ChEBI ID133704
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 ReferencesNot Available