Showing metabocard for 4-Nitrophenyl sulfate (BMDB0006492)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:22:32 UTC
Update Date2020-04-22 15:17:36 UTC
BMDB IDBMDB0006492
Secondary Accession Numbers
  • BMDB06492
Metabolite Identification
Common Name4-Nitrophenyl sulfate
Description4-Nitrophenyl sulfate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on 4-Nitrophenyl sulfate.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
p-Nitrophenol sulfateChEBI
p-Nitrophenyl sulfateChEBI
Para-nitrophenyl sulfateChEBI
Sulfuric acid mono(4-nitrophenyl) esterChEBI
p-Nitrophenol sulfuric acidGenerator
p-Nitrophenol sulphateGenerator
p-Nitrophenol sulphuric acidGenerator
p-Nitrophenyl sulfuric acidGenerator
p-Nitrophenyl sulphateGenerator
p-Nitrophenyl sulphuric acidGenerator
Para-nitrophenyl sulfuric acidGenerator
Para-nitrophenyl sulphateGenerator
Para-nitrophenyl sulphuric acidGenerator
Sulfate mono(4-nitrophenyl) esterGenerator
Sulphate mono(4-nitrophenyl) esterGenerator
Sulphuric acid mono(4-nitrophenyl) esterGenerator
4-Nitrophenyl sulfuric acidGenerator
4-Nitrophenyl sulphateGenerator
4-Nitrophenyl sulphuric acidGenerator
4-Nitrophenyl sulfate, ion (1-)MeSH
4-Nitrophenyl sulfate, potassium saltMeSH
4-Nitrophenyl sulfate, sodium saltMeSH
4-NitrophenylHMDB
mono (4-Nitrophenyl)-sulfateHMDB
mono (4-Nitrophenyl)-sulphateHMDB
P-nitro-PhenolHMDB
4-Nitrophenyl sulfateChEBI
4-Nitrophenyl hydrogen sulfuric acidGenerator, HMDB
4-Nitrophenyl hydrogen sulphateGenerator, HMDB
4-Nitrophenyl hydrogen sulphuric acidGenerator, HMDB
Chemical FormulaC6H5NO6S
Average Molecular Weight219.172
Monoisotopic Molecular Weight218.983757587
IUPAC Name(4-nitrophenyl)oxidanesulfonic acid
Traditional NameP-nitrophenyl sulfate
CAS Registry Number1080-04-2
SMILES
OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
InChI KeyJBGHTSSFSSUKLR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.66ALOGPS
logP1.13ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area109.42 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability17.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05tr-4920000000-45f7fddf73b73bdd28d3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-89388f0f0f30e8907337View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fxx-1970000000-6983b98eb68128edbd28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-7900000000-7264bb6e0620339c6cd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-23f74544fd0af23171e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-abeed8e78d21382181ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3090000000-5345109ffb44bce85370View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-b5b0700e293553b286e2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0490000000-0a05ae2653fd63253a57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w90-9200000000-38c00ddd91d11825fd99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-b47717a646df2e797a01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-b47717a646df2e797a01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2090000000-a5fa3abcad50d19a5a25View in MoNA
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006492
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023939
KNApSAcK IDNot Available
Chemspider ID72581
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2320881
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80349
PDB IDNot Available
ChEBI ID35422
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available