SODIUM FERRICITROPYROPHOSPHATE (CHEM007500)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:26:26 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007500
Identification
Common NameSODIUM FERRICITROPYROPHOSPHATE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Diiron(3+) ion sodium 2-oxidopropane-1,2,3-tricarboxylic acid (hydrogen phosphonatooxy)phosphonic acidGenerator
Chemical FormulaC6H5Fe2NaO14P2
Average Molecular Mass497.719 g/mol
Monoisotopic Mass497.775 g/mol
CAS Registry Number1332-96-3
IUPAC Namediiron(3+) ion sodium 2-oxidopropane-1,2,3-tricarboxylate (hydrogen phosphonatooxy)phosphonate
Traditional Namediiron(3+) ion sodium 2-oxidopropane-1,2,3-tricarboxylate diphosphate(3-)
SMILES[Na+].[Fe+3].[Fe+3].OP([O-])(=O)OP([O-])([O-])=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O
InChI IdentifierInChI=1S/C6H7O7.2Fe.Na.H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H2,1,2,3)(H2,4,5,6)/q-1;2*+3;+1;/p-6
InChI KeyLDXGVJUZPGBCLK-UHFFFAOYSA-H
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
  • 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
  • Alkoxide
  • Organooxygen compound
  • Carbonyl group
  • 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
Water Solubility24.3 g/LALOGPS
logP1.46ALOGPS
logP-1.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area143.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity78.69 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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 IDNot Available
FooDB IDNot Available
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 ID90465822
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available