ContaminantDB: Barium ferrate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (21)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:18 UTC

Update Date

2026-04-05 17:42:32 UTC

Accession Number

CHEM000944

Identification

Common Name

Barium ferrate

Class

Small Molecule

Description

Barium ferrate is a chemical compound of barium and iron. Barium is a metallic alkaline earth metal with the symbol Ba, and atomic number 56. It never occurs in nature in its pure form due to its reactivity with air, but combines with other chemicals such as sulfur or carbon and oxygen to form barium compounds that may be found as minerals. (3)

Contaminant Sources

IARC Carcinogens Group 3
T3DB toxins

Contaminant Type

Amide
Amine
Arsenic Compound
Barium Compound
Industrial/Workplace Toxin
Inorganic Compound
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Barium ferric acid	Generator

Chemical Formula

C₈H₁₀AsNO₄

Average Molecular Mass

259.091 g/mol

Monoisotopic Mass

258.983 g/mol

CAS Registry Number

13773-23-4

IUPAC Name

(4-acetamidophenyl)arsonic acid

Traditional Name

arsacetin

SMILES

CC(=O)NC1=CC=C(C=C1)[As](O)(O)=O

InChI Identifier

InChI=1S/C8H10AsNO4/c1-6(11)10-8-4-2-7(3-5-8)9(12,13)14/h2-5H,1H3,(H,10,11)(H2,12,13,14)

InChI Key

LTGKKKITNWDUCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Pentaorganoarsane
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxygen-containing organoarsenic compound
Organic metalloid salt
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organoarsenic compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	3.09 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	0.25	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.91 m³·mol⁻¹	ChemAxon
Polarizability	20.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a4i-0090000000-119f99738696fbe35da7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0190000000-839dc9b2c0f39c304f18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3790000000-da44884e9d9220d4c929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-0190000000-f0a721fb6d039ffd2f6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0api-0390000000-405727a705b8c435a527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-2940000000-c7c889a17d517f4d18cb	Spectrum

Toxicity Profile

Route of Exposure

Oral (3) ; inhalation (3)

Mechanism of Toxicity

Barium is a competitive potassium channel antagonist that blocks the passive efflux of intracellular potassium, resulting in a shift of potassium from extracellular to intracellular compartments. The intracellular translocation of potassium results in a decreased resting membrane potential, making the muscle fibers electrically unexcitable and causing paralysis. Some of these barium's effects may also be due to barium induced neuromuscular blockade and membrane depolarization. (3)

Metabolism

Barium compounds are absorbed via ingestion and inhalation, the extent of which depends on the individual compound. In the body, the majority of the barium is found in the bone, while small amounts exists in the muscle, adipose, skin, and connective tissue. Barium is not metabolized in the body, but it may be transported or incorporated into complexes or tissues. Barium is excreted in the urine and faeces. (3)

Toxicity Values

Not Available

Lethal Dose

1 to 15 grams for an adult human (barium salts). (4)

Carcinogenicity (IARC Classification)

3, not classifiable as to its carcinogenicity to humans. (2)

Uses/Sources

Not Available

Minimum Risk Level

Intermediate Oral: 0.2 mg/kg/day (1) Chronic Oral: 0.2 mg/kg/day (1)

Health Effects

The health effects of the different barium compounds depend on how well the compound dissolves in water or the stomach contents. At low doses, barium acts as a muscle stimulant, while higher doses affect the nervous system, causing cardiac irregularities, tremors, weakness, anxiety, dyspnea, paralysisand possibly death. Barium may also cause gastrointestinal disturbances, damage the kidneys and cause decreases in body weight. (3)

Symptoms

Ingesting excess barium may cause vomiting, abdominal cramps, diarrhea, difficulties in breathing, increased or decreased blood pressure, numbness around the face, and muscle weakness. High levels may result in changes in heart rhythm or paralysis and possibly death. (3)

Treatment

Intravenous infusion of potassium often relieves many of the symptoms of barium toxicity. (3)

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

Barium ferrate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

95019

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

Barium ferrate (CHEM000944)

Structure for CHEM000944: Barium ferrate