ContaminantDB: Cobalt bis(2-ethylhexanoate)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (35)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:44 UTC

Update Date

2026-04-05 14:42:34 UTC

Accession Number

CHEM001206

Identification

Common Name

Cobalt bis(2-ethylhexanoate)

Class

Small Molecule

Description

Cobalt bis(2-ethylhexanoate) is a chemical compound of cobalt. Cobalt is a metallic element with the atomic number 27. It is found naturally in rocks, soil, water, plants, and animals. In small amounts cobalt is an essential element for life, as it is part of vitamin B12. However, excess exposure is known to exhibit toxic effects. (2, 3)

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 2B
T3DB toxins

Contaminant Type

Cobalt Compound
Household Toxin
Industrial/Workplace Toxin
Organic Compound
Organometallic
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cobalt bis(2-ethylhexanoic acid)	Generator
2-Ethylhexanoic acid cobalt salt	MeSH
Cobalt octoate	MeSH
Cobalt-2-ethylhexanoate	MeSH

Chemical Formula

C₁₆H₃₀CoO₄

Average Molecular Mass

345.340 g/mol

Monoisotopic Mass

345.148 g/mol

CAS Registry Number

136-52-7

IUPAC Name

[(2-ethylhexanoyl)oxy]cobaltio 2-ethylhexanoate

Traditional Name

[(2-ethylhexanoyl)oxy]cobaltio 2-ethylhexanoate

SMILES

CCCCC(CC)C(=O)O[Co]OC(=O)C(CC)CCCC

InChI Identifier

InChI=1S/2C8H16O2.Co/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

InChI Key

QAEKNCDIHIGLFI-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Carboxylic acid salt
Organic transition metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic cobalt salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Liquid

Appearance

Blue liquid.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	5.66	ALOGPS
logP	5.04	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	78.64 m³·mol⁻¹	ChemAxon
Polarizability	35.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	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	splash10-002b-2609000000-f098daa3c0f4eadb82df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-6912000000-64d40664a9656ab6fb5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-ddb508f4519361acefe7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0029000000-019794ca72efc56758af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-7966000000-161ffc0dd088949c5cad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9001000000-a364897ec3ee988774fb	Spectrum

Toxicity Profile

Route of Exposure

Inhalation (2) ; oral (2) ; dermal (2)

Mechanism of Toxicity

Cobalt is believed to exhibit its toxicity through a oxidant-based and free radical-based processes. It produces oxygen radicals and may be oxidized to ionic cobalt, causing increased lipid peroxidation, DNA damage, and inducing certain enzymes that lead to cell apoptosis. Cobalt has also been shown to block inorganic calcium channels, possibly impairing neurotransmission. Cobalt can also chelate lipoic acids, impairing oxidation of pyruvate or fatty acids. In addition, cobalt may inhibit DNA repair by interacting with zinc finger DNA repair proteins, and has also been shown to inhibit heme synthesis and glucose metabolism. Cobalt may activate specific helper T-lymphocyte cells and interact directly with immunologic proteins, such as antibodies (IgA and IgE) or Fc receptors, resulting in immunosensitization. (2)

Metabolism

Cobalt is absorbed though the lungs, gastrointestinal tract, and skin. Since it is a component of the vitamin B12 (cyanocobalamin), it is distributed to most tissues of the body. It is transported in the blood, often bound to albumin, with the highest levels being found in the liver and kidney. Cobalt is excreted mainly in the urine and faeces. (2)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

2B, possibly carcinogenic to humans. (5)

Uses/Sources

Not Available

Minimum Risk Level

Chronic Inhalation: 0.0001 mg/m3 (4) Intermediate Oral: 0.01 mg/kg/day (4)

Health Effects

Exposure to high amount of cobalt can cause heart, lung, kidney, and liver damage. Skin contact is known to result in contact dermatitis. Cobalt may also have mutagenic and carcinogenic effects. (2, 3)

Symptoms

Cobalt inhalation can cause asthma-like breathing problems. Skin contact is known to result in contact dermatitis, which is characterized by irritation and rashes. Ingesting large amounts of cobalt may cause nausea and vomiting. (6)

Treatment

Treatment of cobalt poisoning is symptomatic. (2)

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

8696

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

Cobalt bis(2-ethylhexanoate) (CHEM001206)

Structure for CHEM001206: Cobalt bis(2-ethylhexanoate)