Record Information
Version1.0
Creation Date2016-05-19 02:26:10 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007485
Identification
Common NameSODIUM ACID PYROPHOSPHATE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Disodium phosphono phosphoric acidGenerator
Disodium pyrophosphoric acidGenerator
Chemical FormulaH2Na2O7P2
Average Molecular Mass221.939 g/mol
Monoisotopic Mass221.907 g/mol
CAS Registry Number7758-16-9
IUPAC Namedisodium hydrogen (hydrogen phosphonatooxy)phosphonate
Traditional Namedisodium diphosphate(2-)
SMILES[Na+].[Na+].OP([O-])(=O)OP(O)([O-])=O
InChI IdentifierInChI=1S/2Na.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2
InChI KeyGYQBBRRVRKFJRG-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkali metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkali metal oxoanionic compounds
Sub ClassAlkali metal pyrophosphates
Direct ParentAlkali metal pyrophosphates
Alternative Parents
Substituents
  • Alkali metal pyrophosphate
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area129.95 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.28 m³·mol⁻¹ChemAxon
Polarizability9.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-1940000000-6571bae6ad28690ad977Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-008c-3900000000-f0bc15e0d739ae5c7148Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007p-9400000000-104d0ecb78b279adefadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-bc7beabc80c5792ebb0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-bc7beabc80c5792ebb0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0090000000-bc7beabc80c5792ebb0bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303490
FooDB IDFDB014651
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID22859
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available