Showing metabocard for Phenylphosphate (BMDB0109750)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-06 19:45:27 UTC
Update Date2020-05-07 14:45:35 UTC
BMDB IDBMDB0109750
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhenylphosphate
DescriptionPhenylphosphate 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. Based on a literature review a significant number of articles have been published on Phenylphosphate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
MonophenylphosphateChEBI
Phenolic phosphateChEBI
Phenylphosphoric acidChEBI
Phosphoric acid, monophenyl esterChEBI
Monophenylphosphoric acidGenerator
Phenolic phosphoric acidGenerator
Phosphate, monophenyl esterGenerator
Phenylphosphate, disodium saltMeSH
Phenylphosphate, dipotassium saltMeSH
Phenylphosphate, ion (2-)MeSH
Phenylphosphate, monopotassium saltMeSH
PhenylphosphateChEBI
Phenyl phosphoric acidGenerator
Chemical FormulaC6H7O4P
Average Molecular Weight174.0911
Monoisotopic Molecular Weight174.008195224
IUPAC Namephenoxyphosphonic acid
Traditional Namephenylphosphate
CAS Registry NumberNot Available
SMILES
OP(O)(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChI KeyCMPQUABWPXYYSH-UHFFFAOYSA-N
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
  • Phenoxy compound
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.67ALOGPS
logP1.02ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.91 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
  • Mammary Gland
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Mammary GlandDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0256445
DrugBank IDDB03298
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12267
KEGG Compound IDC02734
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID37548
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available