ContaminantDB: Ferric sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:46:20 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004472

Identification

Common Name

Ferric sulfate

Class

Small Molecule

Description

A compound of iron and sulfate in which the ratio of iron(3+) to sulfate ions is 3:2.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diiron tris(sulphate)	ChEBI
Diiron trisulfate	ChEBI
Ferric persulfate	ChEBI
Ferric sesquisulfate	ChEBI
Ferric sulfate	ChEBI
Ferric tersulfate	ChEBI
Iron persulfate	ChEBI
Iron sesquisulfate	ChEBI
Iron tersulfate	ChEBI
Iron(III) sulfate(VI)	ChEBI
Iron(III) sulfate	ChEBI
Diiron tris(sulfate)	Generator
Diiron tris(sulfuric acid)	Generator
Diiron tris(sulphuric acid)	Generator
Diiron trisulfuric acid	Generator
Diiron trisulphate	Generator
Diiron trisulphuric acid	Generator
Ferric persulfuric acid	Generator
Ferric persulphate	Generator
Ferric persulphuric acid	Generator
Ferric sesquisulfuric acid	Generator
Ferric sesquisulphate	Generator
Ferric sesquisulphuric acid	Generator
Ferric sulfuric acid	Generator
Ferric sulphate	Generator
Ferric sulphuric acid	Generator
Ferric tersulfuric acid	Generator
Ferric tersulphate	Generator
Ferric tersulphuric acid	Generator
Iron persulfuric acid	Generator
Iron persulphate	Generator
Iron persulphuric acid	Generator
Iron sesquisulfuric acid	Generator
Iron sesquisulphate	Generator
Iron sesquisulphuric acid	Generator
Iron tersulfuric acid	Generator
Iron tersulphate	Generator
Iron tersulphuric acid	Generator
Iron(III) sulfuric acid(VI)	Generator
Iron(III) sulphate(VI)	Generator
Iron(III) sulphuric acid(VI)	Generator
Iron(III) sulfuric acid	Generator
Iron(III) sulphate	Generator
Iron(III) sulphuric acid	Generator
Iron(3+) sulfuric acid	Generator
Iron(3+) sulphate	Generator
Iron(3+) sulphuric acid	Generator
Ferric sulfate heptahydrate	MeSH
Ferric sulfate hexahydrate	MeSH
Ferric sulfate hydrate	MeSH
Ferric sulfate monohydrate	MeSH
Ferric sulfate nonahydrate	MeSH
Ferric sulfate tetrahydrate	MeSH
Ferric sulfate trihydrate	MeSH
Ferric sulfate, basic	MeSH
Polyferric sulfate	MeSH
Iron(III) sulfuric acid (fe2(so4)3)	Generator
Iron(III) sulphate (fe2(so4)3)	Generator
Iron(III) sulphuric acid (fe2(so4)3)	Generator

Chemical Formula

Fe₂O₁₂S₃

Average Molecular Mass

399.878 g/mol

Monoisotopic Mass

399.725 g/mol

CAS Registry Number

10028-22-5

IUPAC Name

diiron(3+) ion trisulfate

Traditional Name

diiron(3+) ion trisulfate

SMILES

[Fe+3].[Fe+3].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

InChI Identifier

InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

InChI Key

RUTXIHLAWFEWGM-UHFFFAOYSA-H

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, 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 sulfates

Direct Parent

Transition metal sulfates

Alternative Parents

Substituents

Transition metal sulfate
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

metal sulfate (CHEBI:53438 )
iron molecular entity (CHEBI:53438 )

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	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-99d7420083777d4f9280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000900000-99d7420083777d4f9280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000900000-99d7420083777d4f9280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-74d7a5bab4ac73f471a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-74d7a5bab4ac73f471a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009000000-74d7a5bab4ac73f471a3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303489

FooDB ID

FDB014634

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=7615984

Ferric sulfate (CHEM004472)

Structure for CHEM004472: Ferric sulfate