Record Information
Version1.0
Creation date2010-04-08 22:10:40 UTC
Update date2018-05-29 01:04:35 UTC
Primary IDFDB013350
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHexasodium metaphosphate (P6O186(-))
DescriptionEmulsifier, texturiser, dietary supplement, sequestrant, binding agent, pig/poultry scald agent, potential food contaminant arising from paper/board packaging Sodium hexametaphosphate (SHMP) is used as a sequestrant and has applications with in a wide variety of industries, including as a food additive in which it is used under the E number E452i. Sodium hexametaphosphate of commerce is typically a mixture of polymeric metaphosphates, of which the hexamer is one, and is usually the compound referred to by this name. It is more correctly termed sodium polymetaphosphate.
CAS Number10124-56-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
logP-2.5ChemAxon
pKa (Strongest Acidic)0.097ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area296.16 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.51 m³·mol⁻¹ChemAxon
Polarizability24.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaNa6O18P6
IUPAC namehexasodium hexaoxocyclohexaphosphoxane-2,4,6,8,10,12-hexakis(olate)
InChI IdentifierInChI=1S/6Na.H6O18P6/c;;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h;;;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q6*+1;/p-6
InChI KeyGCLGEJMYGQKIIW-UHFFFAOYSA-H
Isomeric SMILES[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P1(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O1
Average Molecular Weight611.7704
Monoisotopic Molecular Weight611.689650318
Classification
Description Belongs to the class of inorganic compounds known as alkali metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, 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 phosphates
Direct ParentAlkali metal phosphates
Alternative Parents
Substituents
  • Alkali metal phosphate
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
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, Positivesplash10-03di-0000009000-e7c9d50999e8f9fb2b7b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009000-e7c9d50999e8f9fb2b7b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-e7c9d50999e8f9fb2b7b2019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHTM11-L:HTM11-L
EAFUS ID3441
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSodium_hexametaphosphate
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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference