Metabolite Acetaminophen sulfate

Name
Acetaminophen sulfate
Description
Not Available
Structure
Synonyms
4-acetaminophen sulfate / Acetaminophen sulfate ester / N-(4-(Sulfooxy)phenyl)acetamide / N-Acetyl-4-aminophenol sulfate / Paracetamol sulfate
UNII
S6002H6J9F
CAS number
10066-90-7
Weight
Average: 231.226
Monoisotopic: 231.020143093
Chemical Formula
C8H9NO5S
InChI Key
IGTYILLPRJOVFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
IUPAC Name
(4-acetamidophenyl)oxidanesulfonic acid
SMILES
CC(=O)NC1=CC=C(OS(O)(=O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052u-1910000000-4ee58d86bf185f461627
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-7cf1396bddd6d4982144
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-3ad156dd6121a73505fb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nn9-0920000000-250ab382871845e80438
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0390000000-89804aa2595af05abeb7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rx-9800000000-a66c1565b4a5a30ea1e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-c6a2cbdbec793676b13c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.013194
predicted
DarkChem Lite v0.1.0
[M-H]-157.666394
predicted
DarkChem Lite v0.1.0
[M-H]-157.972594
predicted
DarkChem Lite v0.1.0
[M-H]-146.31108
predicted
DeepCCS 1.0 (2019)
[M+H]+159.026494
predicted
DarkChem Lite v0.1.0
[M+H]+158.928394
predicted
DarkChem Lite v0.1.0
[M+H]+159.061194
predicted
DarkChem Lite v0.1.0
[M+H]+148.68
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.367994
predicted
DarkChem Lite v0.1.0
[M+Na]+157.959394
predicted
DarkChem Lite v0.1.0
[M+Na]+158.431294
predicted
DarkChem Lite v0.1.0
[M+Na]+154.76224
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0059911
ChemSpider
75741
ChEBI
32635
ChEMBL
CHEMBL3544802
ZINC
ZINC000002382375
Predicted Properties
PropertyValueSource
Water Solubility1.54 mg/mLALOGPS
logP-1ALOGPS
logP0.43Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2.2Chemaxon
pKa (Strongest Basic)-4.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area92.7 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity52.89 m3·mol-1Chemaxon
Polarizability20.88 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon