ContaminantDB: FERRIC PYROPHOSPHATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:07 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005750

Identification

Common Name

FERRIC PYROPHOSPHATE

Class

Small Molecule

Description

An iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ferric diphosphate	ChEBI
Iron pyrophosphate	ChEBI
Iron(III) diphosphate	ChEBI
Iron(3+) diphosphate	ChEBI
Iron(3+) pyrophosphate	ChEBI
Iron(III) pyrophosphate	ChEBI
Tetrairon tris(diphosphate)	ChEBI
Tetrairon tris(pyrophosphate)	ChEBI
Ferric diphosphoric acid	Generator
Iron pyrophosphoric acid	Generator
Iron(III) diphosphoric acid	Generator
Iron(3+) diphosphoric acid	Generator
Iron(3+) pyrophosphoric acid	Generator
Iron(III) pyrophosphoric acid	Generator
Tetrairon tris(diphosphoric acid)	Generator
Tetrairon tris(pyrophosphoric acid)	Generator
Ferric pyrophosphoric acid	Generator
Iron(III) diphosphoric acid (fe4(P2O7)3)	Generator
Sunactive fe	MeSH
Actiferol fe	MeSH
Ferric pyrophosphate nonahydrate	MeSH

Chemical Formula

Fe₄O₂₁P₆

Average Molecular Mass

745.210 g/mol

Monoisotopic Mass

745.476 g/mol

CAS Registry Number

10058-44-3

IUPAC Name

tetrairon(3+) ion tri(phosphonatooxy)phosphonate

Traditional Name

tetrairon(3+) ion tridiphosphate

SMILES

[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

InChI Identifier

InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12

InChI Key

CADNYOZXMIKYPR-UHFFFAOYSA-B

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as transition metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, and in which the heaviest atom not in an oxoanion is a transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Transition metal oxoanionic compounds

Sub Class

Transition metal pyrophosphates

Direct Parent

Transition metal pyrophosphates

Alternative Parents

Substituents

Transition metal pyrophosphate
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	135.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	21.04 m³·mol⁻¹	ChemAxon
Polarizability	9.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon