Np mrd loader

Record Information
Version2.0
Created at2024-09-11 16:14:52 UTC
Updated at2024-09-11 16:14:52 UTC
NP-MRD IDNP0338591
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium ferricitropyrophosphate
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
Sodium ferricitropyrophosphoric acidGenerator
Chemical FormulaC7H10Fe2NaO13P2
Average Mass498.7740 Da
Monoisotopic Mass498.81932 Da
IUPAC Namediiron(3+) ion sodium (phosphonomethyl)phosphonic acid 2-oxidopropane-1,2,3-tricarboxylate
Traditional Namediiron(3+) ion sodium methylene diphosphonate 2-oxidopropane-1,2,3-tricarboxylate
CAS Registry NumberNot Available
SMILES
[Na+].[Fe+3].[Fe+3].OP(O)(=O)CP(O)(O)=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C6H7O7.CH6O6P2.2Fe.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-8(3,4)1-9(5,6)7;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H2,2,3,4)(H2,5,6,7);;;/q-1;;2*+3;+1/p-3
InChI KeyRBQYQHNTEZSIOM-UHFFFAOYSA-K
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Tricarboxylic acid or derivatives
  • Organophosphonic acid
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic transition metal salt
  • Organic alkali metal salt
  • Alkoxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic salt
  • Organic sodium salt
  • Carbonyl group
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 Count0ChemAxon
Polar Surface Area143.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity78.69 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010266
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62401
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available