ContaminantDB: Iron hydroxide sulfate (Fe4(OH)2(SO4)5)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:12:30 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009863

Identification

Common Name

Iron hydroxide sulfate (Fe4(OH)2(SO4)5)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetrairon(3+) ion dihydroxide pentasulfuric acid	Generator
Tetrairon(3+) ion dihydroxide pentasulphate	Generator
Tetrairon(3+) ion dihydroxide pentasulphuric acid	Generator
Monsel's solution	MeSH
Ferric subsulfate	MeSH
Ferric subsulfate solution	MeSH
Ferric subsulfuric acid	Generator
Ferric subsulphate	Generator
Ferric subsulphuric acid	Generator

Chemical Formula

Fe₄H₂O₂₂S₅

Average Molecular Mass

737.670 g/mol

Monoisotopic Mass

737.504 g/mol

CAS Registry Number

1310-45-8

IUPAC Name

tetrairon(3+) ion dihydroxide pentasulfate

Traditional Name

tetrairon(3+) ion dihydroxide pentasulfate

SMILES

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

InChI Identifier

InChI=1S/4Fe.5H2O4S.2H2O/c;;;;5*1-5(2,3)4;;/h;;;;5*(H2,1,2,3,4);2*1H2/q4*+3;;;;;;;/p-12

InChI Key

GDPKWKCLDUOTMP-UHFFFAOYSA-B

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 hydride
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	-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	No	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	splash10-000i-0000000900-fa4d32c7ebee7f49940c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000000900-fa4d32c7ebee7f49940c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000000900-fa4d32c7ebee7f49940c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-4fb797709c5901cb4b93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000000900-4fb797709c5901cb4b93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000000900-4fb797709c5901cb4b93	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

Not Available

FooDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

159372

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Iron hydroxide sulfate (Fe4(OH)2(SO4)5) (CHEM009863)

Structure for CHEM009863: Iron hydroxide sulfate (Fe4(OH)2(SO4)5)