Record Information
Version1.0
Creation date2011-09-21 00:20:30 UTC
Update date2015-07-21 06:57:24 UTC
Primary IDFDB022848
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydrogen phosphate
DescriptionDihydrogenphosphate belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Dihydrogenphosphate is a moderately acidic compound (based on its pKa).
CAS Number14066-20-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.53 m³·mol⁻¹ChemAxon
Polarizability5.53 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaH2O4P
IUPAC namedihydrogen phosphate
InChI IdentifierInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
InChI KeyNBIIXXVUZAFLBC-UHFFFAOYSA-M
Isomeric SMILESOP(O)([O-])=O
Average Molecular Weight96.9872
Monoisotopic Molecular Weight96.969070064
Classification
Description Belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal phosphates
Direct ParentNon-metal phosphates
Alternative Parents
Substituents
  • Non-metal phosphate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-fdc72d1077ecd51c56e22017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-9000000000-44811d5b1fbcd2c4dec52017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-0ba07d6aecaa1e6ba7962017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-4dbcf53a7eccc33f7e9e2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-ee55ece1c39ef615120b2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9000000000-034e9557a0aef3ad6fb02017-07-26View Spectrum
NMRNot Available
ChemSpider ID978
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1003
Pubchem Substance IDNot Available
ChEBI ID28296
Phenol-Explorer IDNot Available
DrugBank IDDB02831
HMDB IDHMDB02105
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID2HP
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDDihydrogen Phosphate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference