Ferric pyrophosphate - sodium citrate (CHEM029299)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:04:32 UTC
Update Date2016-11-09 01:18:51 UTC
Accession NumberCHEM029299
Identification
Common NameFerric pyrophosphate - sodium citrate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tetrairon(3+) ion trisodium 2-hydroxypropane-1,2,3-tricarboxylic acid tri(phosphonatooxy)phosphonic acidGenerator
Ferric pyrophosphoric acid - sodium citric acidGenerator
Chemical FormulaC6H5Fe4Na3O28P6
Average Molecular Mass1003.279 g/mol
Monoisotopic Mass1003.448 g/mol
CAS Registry NumberNot Available
IUPAC Nametetrairon(3+) ion trisodium 2-hydroxypropane-1,2,3-tricarboxylate tri(phosphonatooxy)phosphonate
Traditional Nametetrairon(3+) ion trisodium citrate tridiphosphate
SMILES[Na+].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
InChI IdentifierInChI=1S/C6H8O7.4Fe.3Na.3H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;3*1-8(2,3)7-9(4,5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;;;;3*(H2,1,2,3)(H2,4,5,6)/q;4*+3;3*+1;;;/p-15
InChI KeyNLJWPEYXBJBXAM-UHFFFAOYSA-A
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic pyrophosphates
Direct ParentOrganic pyrophosphates
Alternative Parents
Substituents
  • Organic pyrophosphate
  • Tricarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Tertiary alcohol
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Organic transition metal salt
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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-1.3ChemAxon
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability14.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDHMDB0303471
FooDB IDFDB014068
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
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