Record Information
Version1.0
Creation date2011-09-21 01:38:07 UTC
Update date2015-10-09 22:33:37 UTC
Primary IDFDB028333
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namep-Cresol sulfate
Descriptionp-Cresol sulfate is a microbial metabolite that is found in urine and likely derives from secondary metabolism of p-cresol. It appears to be elevated in the urine of individuals with progressive multiple sclerosis (PMID: 10775436). p-Cresol sulfate is the major component of urinary MBPLM (myelin basic protein-like material). p-Cresol sulfate is a small protein-bound molecule that is poorly cleared with dialysis and is often considered to be a uremic toxin. Uremic toxins include low-molecular-weight compounds such as indoxyl sulfate, p-cresol sulfate, 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid and asymmetric dimethylarginine (PMID: 18941347). It has been linked to cardiovascular disease and oxidative injury. [HMDB]
CAS Number3233-58-7
Structure
Thumb
Synonyms
SynonymSource
4-Cresol sulfateChEBI
4-Cresol sulfuric acidGenerator
4-Cresol sulphateGenerator
4-Cresol sulphuric acidGenerator
mono(4-methylphenyl) Sulfatehmdb
p-Cresol sulfatehmdb
p-Cresol sulphatehmdb
P-Cresyl sulfateHMDB
P-Cresyl sulphateHMDB
P-Cresyl-sulfateHMDB
P-Cresyl-sulphateHMDB
P-CresylsulfateHMDB
p-Cresylsulphatehmdb
p-Tolyl sulfate (6CI,7CI)hmdb
P-Tolyl sulphate (6ci,7ci)HMDB
para-Cresol sulfatehmdb
Para-cresol sulphateHMDB
Sulfate mono-P-tolyl esterGenerator
Sulfuric acid mono-P-tolyl esterChEBI
sulfuric acid mono(p-tolyl) ester (8CI)hmdb
Sulphate mono-P-tolyl esterGenerator
Sulphuric acid mono-P-tolyl esterGenerator
Predicted Properties
PropertyValueSource
Water Solubility2.3 g/LALOGPS
logP-0.88ALOGPS
logP1.67ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.72 m³·mol⁻¹ChemAxon
Polarizability16.55 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8O3S
IUPAC name4-methylbenzene-1-sulfonic acid
InChI IdentifierInChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyInChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N
Isomeric SMILES[H]OS(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]
Average Molecular Weight172
Monoisotopic Molecular Weight172
Classification
DescriptionThis compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct Parentp-Methylbenzenesulfonates
Alternative Parents
Substituents
  • P-methylbenzenesulfonate
  • Tosyl compound
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Toluene
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-004m-7970000000-1d52a5deeb555385dd84View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-938ee4a29fd12e145c3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-d0b1914485d9ea6a8ed1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-74933fb0a0cfaed5004fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-9100000000-e58b15b2e4247f942ffdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-297c45510f8bcc2c7332View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-10b19a616e398d436d3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-a5047b754e5ca626159bView in MoNA
ChemSpider ID3806481
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4615423
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11635
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference