4-Nitrophenyl phosphate (YMDB00248)

Identification
YMDB IDYMDB00248
Name4-Nitrophenyl phosphate
SpeciesSaccharomyces cerevisiae
StrainBaker's yeast
Description4-Nitrophenyl phosphate, also known as nitrophenylphosphoric acid, belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. 4-Nitrophenyl phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
  • 4-Nitrophenyl dihydrogen phosphate
  • 4-Nitrophenyl phosphate
  • nitrophenylphosphate
  • p-nitrophenyl dihydrogen phosphate
  • p-nitrophenyl phosphate
  • Phenol, p-nitro-, dihydrogen phosphate
  • phosphoric acid, mono(4-nitrophenyl) ester
  • phosphoric acid, mono(p-nitrophenyl) ester
  • Nitrophenylphosphoric acid
  • p-Nitrophenyl dihydrogen phosphoric acid
  • p-Nitrophenyl phosphoric acid
  • Phosphate, mono(4-nitrophenyl) ester
  • Phosphate, mono(p-nitrophenyl) ester
  • 4-Nitrophenyl phosphoric acid
  • Disodium nitrophenylphosphate
  • Diammonium nitrophenylphosphate
  • Sodium nitrophenylphosphate
  • Dipotassium nitrophenylphosphate
  • Magnesium nitrophenylphosphate
  • Monosodium nitrophenylphosphate
  • 4-Nitrophenylphosphate
  • p-Nitrophenol phosphate
CAS number330-13-2
WeightAverage: 219.0887
Monoisotopic: 218.993273441
InChI KeyXZKIHKMTEMTJQX-UHFFFAOYSA-N
InChIInChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
IUPAC Name(4-nitrophenoxy)phosphonic acid
Traditional IUPAC Name4-nitrophenyl phosphate
Chemical FormulaC6H6NO6P
SMILESOP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhenyl phosphates
Alternative Parents
Substituents
  • Phenyl phosphate
  • Nitrobenzene
  • Phenoxy compound
  • Nitroaromatic compound
  • Monocyclic benzene moiety
  • Benzenoid
  • 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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.03 g/LALOGPS
logP0.5ALOGPS
logP0.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.9 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.23 m³·mol⁻¹ChemAxon
Polarizability16.61 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular LocationsNot Available
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-01pt-1953000000-f98c304b3a6ab9cd2c5dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-01pt-1953000000-f98c304b3a6ab9cd2c5dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0hn0-3920000000-657f264f7fae01826457JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-3090000000-f21aa9ac1a47ee6f3125JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-c63df6191601e73b27fbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-1dd228dda161ae54601fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-7aa2269324d3d40f4c38JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-004i-9000000000-90c742e07486b602e9c0JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-9000000000-d99bb72e9136380d8698JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-9000000000-027da95acd3eda7ca243JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-004i-9000000000-261d7b5a3ed6f38c7b78JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00dl-9550000000-2caf54e289b4f89bf43fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-004i-9000000000-027da95acd3eda7ca243JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2090000000-bf49b02fd8accd28c0eaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-1690000000-65b1343789f97a63c59fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-8910000000-0c83bc1df690856d218aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-5090000000-4730832a25320a38eaf9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u0-9170000000-08a8302b031ef8d35763JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-9000000000-d53bff0ab80eab337c47JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
References
References:
  • UniProt Consortium (2011). "Ongoing and future developments at the Universal Protein Resource." Nucleic Acids Res 39:D214-D219.21051339
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID17440
HMDB IDHMDB0060272
Pubchem Compound ID378
Kegg IDC03360
ChemSpider ID369
FOODB IDNot Available
WikipediaPara-Nitrophenylphosphate
BioCyc IDNot Available

Enzymes

Protein Details
1. 4-nitrophenylphosphatase
General function:
Involved in catalytic activity
Specific function:
PHO13 is dispensable for vegetative growth and sporulation
Gene Name:
PHO13
Uniprot ID:
P19881
Molecular weight:
34624.30078
Reactions
4-nitrophenyl phosphate + H(2)O → 4-nitrophenol + phosphate.