Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54654
Common Name:	Paracetamol sulfate
Systematic Name:	4-acetamidophenyl hydrogen sulfate
RefMet Name:	Paracetamol sulfate
Synonyms:	N-(4-(sulfooxy)phenyl)acetamide; N-acetyl-4-aminophenol sulfate; acetaminophen sulfate; acetaminophen sulfate ester [PubChem Synonyms]
Exact Mass:	231.0201 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H9NO5S
InChIKey:	IGTYILLPRJOVFY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:	Arylsulfates [C0004258]
ClassyFire direct parent:	Phenylsulfates [C0002626]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=O)Nc1ccc(cc1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	186.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.70 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.08
Molar Refractivity:	52.83
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y