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Record Information
StatusDetected and Quantified
Creation Date2013-03-15 15:57:54 UTC
Update Date2020-11-09 23:21:29 UTC
Secondary Accession Numbers
  • HMDB59911
Metabolite Identification
Common NameParacetamol sulfate
DescriptionParacetamol sulfate, also known as paracetamol sulfuric acid or 4-acetaminophen sulfate, is classified as a phenylsulfate. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Paracetamol sulfate is considered a slightly soluble (in water), acidic compound. Paracetamol sulfate is a metabolite of paracetamol, a common drug used for the relief of pain as an antipyretic. After paracetamol is absorbed from the gastrointestinal tract, it forms paracetamol sulfate by conjugation with sulfuric acid. Paracetamol sulfate can be found in both plasma and urine (PMID: 15127815 ).
4-Acetaminophen sulfateChEBI
Acetaminophen sulfateChEBI
Acetaminophen sulfate esterChEBI
N-Acetyl-4-aminophenol sulfateChEBI
4-Acetaminophen sulfuric acidGenerator
4-Acetaminophen sulphateGenerator
4-Acetaminophen sulphuric acidGenerator
Acetaminophen sulfuric acidGenerator
Acetaminophen sulphateGenerator
Acetaminophen sulphuric acidGenerator
Acetaminophen sulfuric acid esterGenerator
Acetaminophen sulphate esterGenerator
Acetaminophen sulphuric acid esterGenerator
N-Acetyl-4-aminophenol sulfuric acidGenerator
N-Acetyl-4-aminophenol sulphateGenerator
N-Acetyl-4-aminophenol sulphuric acidGenerator
Paracetamol sulfuric acidGenerator
Paracetamol sulphateGenerator
Paracetamol sulphuric acidGenerator
Acetaminophen sulfate ester, monopotassium saltHMDB
Chemical FormulaC8H9NO5S
Average Molecular Weight231.226
Monoisotopic Molecular Weight231.020143093
IUPAC Name(4-acetamidophenyl)oxidanesulfonic acid
Traditional Nameacetaminophen sulfate
CAS Registry Number10066-90-7
InChI Identifier
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
  • Phenylsulfate
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Sulfuric acid monoester
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors


Biological location:


Naturally occurring process:


Biological role:

Physical Properties
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility1.54 g/LALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.7 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.89 m³·mol⁻¹ChemAxon
Polarizability20.88 ųChemAxon
Number of Rings1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-1910000000-4ee58d86bf185f461627Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-5bad922abf676bb4b1f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-1940000000-7efc6683f5827c5c7a28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hb9-4920000000-f9c40a12b34dc5c8873fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-32990649c8c1c547530dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgr-0920000000-ed846e515158c2272d36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2900000000-b2669c115f7c413a29b1Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • Kidney
  • Liver
  • Placenta
Normal Concentrations
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified138.6 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83939
PDB IDNot Available
ChEBI ID32635
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Jensen LS, Valentine J, Milne RW, Evans AM: The quantification of paracetamol, paracetamol glucuronide and paracetamol sulphate in plasma and urine using a single high-performance liquid chromatography assay. J Pharm Biomed Anal. 2004 Feb 18;34(3):585-93. [PubMed:15127815 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]