ContaminantDB: Chromocene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (5)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:48 UTC

Update Date

2026-04-05 18:35:58 UTC

Accession Number

CHEM001237

Identification

Common Name

Chromocene

Class

Small Molecule

Description

Chromocene, formally known as bis(н_Њ‡5-cyclopentadienyl)chromium(II), is a chemical compound with the condensed structural formula . Each molecule contains an atom of chromium bound between two planar systems of five carbon atoms known as cyclopentadienyl (Cp) rings in a sandwich arrangement, which is the reason its formula is often abbreviated as Cp2Cr. Chromium compounds are toxic, although Cr(VI) species are usually considered more dangerous than reduced chromium compounds. Chromocene is highly reactive toward air and could ignite upon exposure to the atmosphere.

Contaminant Sources

T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

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

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₀Cr

Average Molecular Mass

182.183 g/mol

Monoisotopic Mass

182.019 g/mol

CAS Registry Number

1271-24-5

IUPAC Name

λ²-chromium(2+) ion bis(cyclopenta-2,4-dien-1-ide)

Traditional Name

λ²-chromium(2+) ion bis(cyclopentadienide)

SMILES

[Cr++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

InChI Identifier

InChI=1S/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;/q2*-1;+2

InChI Key

TYYBBNOTQFVVKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aromatic hydrocarbons. These are aromatic compounds that are made up of carbon and hydrogen atoms only.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Aromatic hydrocarbons

Sub Class

Not Available

Direct Parent

Aromatic hydrocarbons

Alternative Parents

Substituents

Aromatic hydrocarbon
Unsaturated hydrocarbon
Organic salt
Aromatic homomonocyclic 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

Solid

Appearance

Dark red crystals.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.12	ALOGPS
logP	2.25	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.72 m³·mol⁻¹	ChemAxon
Polarizability	7.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
MS	Mass Spectrum (Electron Ionization)	splash10-001i-3900000000-61524a7844d8c978713c	Spectrum

Toxicity Profile

Route of Exposure

Oral (5) ; inhalation (5) ; dermal (5)

Mechanism of Toxicity

Trivalent chromium may also form complexes with peptides, proteins, and DNA, resulting in DNA-protein crosslinks, DNA strand breaks, DNA-DNA interstrand crosslinks, chromium-DNA adducts, chromosomal aberrations and alterations in cellular signaling pathways. It has been shown to induce carcinogenesis by overstimulating cellular regulatory pathways and increasing peroxide levels by activating certain mitogen-activated protein kinases. It can also cause transcriptional repression by cross-linking histone deacetylase 1-DNA methyltransferase 1 complexes to CYP1A1 promoter chromatin, inhibiting histone modification. Chromium may increase its own toxicity by modifying metal regulatory transcription factor 1, causing the inhibition of zinc-induced metallothionein transcription. (1, 5, 2, 3, 4)

Metabolism

Chromium is absorbed from oral, inhalation, or dermal exposure and distributes to nearly all tissues, with the highest concentrations found in kidney and liver. Bone is also a major storage site and may contribute to long-term retention. Hexavalent chromium's similarity to sulfate and chromate allow it to be transported into cells via sulfate transport mechanisms. Inside the cell, hexavalent chromium is reduced first to pentavalent chromium, then to trivalent chromium by many substances including ascorbate, glutathione, and nicotinamide adenine dinucleotide. Chromium is almost entirely excreted with the urine. (1, 5)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity (not listed by IARC). (7)

Uses/Sources

Chromocene is used as a catalyst. (8)

Minimum Risk Level

Not Available

Health Effects

Chromium in its trivalent state is not very toxic. It may be oxidized to hexavalent chromium, a known carcinogen. Hexavalent chromium has also been shown to affect reproduction and development. (1)

Symptoms

Chromium in its trivalent state is not very toxic, but it may be oxidized to hexavalent chromium. Breathing hexavalent chromium can cause irritation to the lining of the nose, nose ulcers, runny nose, and breathing problems, such as asthma, cough, shortness of breath, or wheezing. Ingestion of hexavalent chromium causes irritation and ulcers in the stomach and small intestine, as well as anemia. Skin contact can cause skin ulcers. (5)

Treatment

There is no know antidote for chromium poisoning. Exposure is usually handled with symptomatic treatment. (5)

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

Chromocene

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

79154

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

Chromocene (CHEM001237)

Structure for CHEM001237: Chromocene