NAV

Phenyl hydrogen sulfate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Phenyl hydrogen sulfate
DrugBank Accession Number
DB14667
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 174.174
Monoisotopic: 173.99867937
Chemical Formula
C6H6O4S
Synonyms
  • Phenol sulfate
  • Phenylsulfate
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic sulfuric acids and derivatives
Sub Class
Arylsulfates
Direct Parent
Phenylsulfates
Alternative Parents
Phenoxy compounds / Sulfuric acid monoesters / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organooxygen compound / Phenoxy compound / Phenylsulfate / Sulfate-ester
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aryl sulfate (CHEBI:27905)
Affected organisms
Not Available

Chemical Identifiers

UNII
2L4RKM5351
CAS number
937-34-8
InChI Key
CTYRPMDGLDAWRQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
IUPAC Name
phenyloxidanesulfonic acid
SMILES
OS(=O)(=O)OC1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0060015
KEGG Compound
C02180
ChemSpider
67018
ChEBI
27905
ZINC
ZINC000001529373

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.57 mg/mLALOGPS
logP-0.75ALOGPS
logP1.19Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity38.03 m3·mol-1Chemaxon
Polarizability15.03 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006x-9400000000-79584f1aca1b56554519
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-7900000000-414ea79164c3910d30bd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-7695c088a361f6c0b670
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-e74b95c4896c049a7c25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h11-9000000000-79d4272f80d6a9c4e670
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vp-9100000000-0ea9c8d0f8f1c9d21b3c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-9000000000-fb39bdbfdc458ddf9a76
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.802457
predicted
DarkChem Lite v0.1.0
[M-H]-134.497957
predicted
DarkChem Lite v0.1.0
[M-H]-125.68132
predicted
DeepCCS 1.0 (2019)
[M+H]+128.6262
predicted
DeepCCS 1.0 (2019)
[M+Na]+137.48613
predicted
DeepCCS 1.0 (2019)

Drug created at September 03, 2018 16:35 / Updated at June 12, 2020 16:53