ContaminantDB: Cobaltocene

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

Record Information

Version

1.0

Creation Date

2009-03-22 21:19:27 UTC

Update Date

2026-04-05 18:36:07 UTC

Accession Number

CHEM000598

Identification

Common Name

Cobaltocene

Class

Small Molecule

Description

Cobaltocene 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

IARC Carcinogens Group 2B
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Aromatic Hydrocarbon
Cobalt Compound
Industrial/Workplace Toxin
Organic Compound
Organometallic
Pollutant
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Co(eta(5)-C5H5)2]	ChEBI
[Co(η(5)-C5H5)2]	Generator

Chemical Formula

C₁₀H₁₀Co

Average Molecular Mass

189.120 g/mol

Monoisotopic Mass

189.011 g/mol

CAS Registry Number

1277-43-6

IUPAC Name

bis(cyclopenta-2,4-dien-1-yl)cobalt

Traditional Name

cobaltocene

SMILES

[Co](C1C=CC=C1)C1C=CC=C1

InChI Identifier

InChI=1S/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;

InChI Key

PXFGMRZPRDJDEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as metalloheterocyclic compounds. These are heterocyclic compounds contain one metal ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Metalloheterocyclic compounds

Sub Class

Not Available

Direct Parent

Metalloheterocyclic compounds

Alternative Parents

Substituents

Metalloheterocycle
Transition metal alkyl
Hydrocarbon derivative
Organic salt
Organometallic compound
Organic transition metal moeity
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cobalt coordination entity (CHEBI:30678 )
bis(eta(5)-cyclopentadienyl)metal(II) (CHEBI:30678 )

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

Purple solid.

Experimental Properties

Property	Value
Melting Point	176-180 de°C
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.05	ALOGPS
logP	1.57	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.97 m³·mol⁻¹	ChemAxon
Polarizability	16.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-090d622c6723ef8f1a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-090d622c6723ef8f1a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-090d622c6723ef8f1a55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-bb6c43933daa98e9e3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-bb6c43933daa98e9e3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-bb6c43933daa98e9e3c5	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

LD50: 55 mg/kg (Intraperitoneal, Rat) (6)

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. (7)

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

Cobaltocene

Chemspider ID

Not Available

ChEBI ID

30678

PubChem Compound ID

16212166

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

Cobaltocene (CHEM000598)

Structure for CHEM000598: Cobaltocene