Phenyl hydrogen sulfate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Phenyl hydrogen sulfate
- DrugBank Accession Number
- DB14667
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 174.174
Monoisotopic: 173.99867937 - Chemical Formula
- C6H6O4S
- Synonyms
- Phenol sulfate
- Phenylsulfate
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
- External Links
- Human Metabolome Database
- HMDB0060015
- KEGG Compound
- C02180
- ChemSpider
- 67018
- ChEBI
- 27905
- ZINC
- ZINC000001529373
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 3.57 mg/mL ALOGPS logP -0.75 ALOGPS logP 1.19 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 38.03 m3·mol-1 Chemaxon Polarizability 15.03 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-9400000000-79584f1aca1b56554519 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-7900000000-414ea79164c3910d30bd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-7695c088a361f6c0b670 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-e74b95c4896c049a7c25 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0h11-9000000000-79d4272f80d6a9c4e670 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01vp-9100000000-0ea9c8d0f8f1c9d21b3c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-9000000000-fb39bdbfdc458ddf9a76 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.802457 predictedDarkChem Lite v0.1.0 [M-H]- 134.497957 predictedDarkChem Lite v0.1.0 [M-H]- 125.68132 predictedDeepCCS 1.0 (2019) [M+H]+ 128.6262 predictedDeepCCS 1.0 (2019) [M+Na]+ 137.48613 predictedDeepCCS 1.0 (2019)
Drug created at September 03, 2018 16:35 / Updated at June 12, 2020 16:53