Showing metabocard for Nitrophenylphosphate (BMDB0001300)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:43:48 UTC
Update Date2020-05-05 18:37:41 UTC
BMDB IDBMDB0001300
Secondary Accession Numbers
  • BMDB01300
Metabolite Identification
Common NameNitrophenylphosphate
DescriptionAC1MO2QA 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. AC1MO2QA is a moderately acidic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Nitrophenylphosphoric acidGenerator
4-Nitrophenyl hydrogen phosphoric acidGenerator
Chemical FormulaC6H5NO6P
Average Molecular Weight218.0808
Monoisotopic Molecular Weight217.985448409
IUPAC Name4-nitrophenyl hydrogen phosphate
Traditional Name4-nitrophenyl hydrogen phosphate
CAS Registry NumberNot Available
SMILES
OP([O-])(=O)OC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-1
InChI KeyXZKIHKMTEMTJQX-UHFFFAOYSA-M
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 oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.65ALOGPS
logP0.96ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area115.41 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.11 m³·mol⁻¹ChemAxon
Polarizability16.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-9070000000-c204c93c93322b535fdeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-e4b15cae853c9b747c27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-0c7a925ca0e8338db093View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3313668
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceKirchberger J; Kopperschlager G Purification of impure 4-nitrophenylphosphate preparations. Zeitschrift fur medizinische Laboratoriumsdiagnostik (1985), 26(3), 176-7.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available