ContaminantDB: Vanadocene dichloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (47)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:59:04 UTC

Update Date

2016-11-09 01:08:32 UTC

Accession Number

CHEM001403

Identification

Common Name

Vanadocene dichloride

Class

Small Molecule

Description

Vanadocene dichloride is a chloride of vanadium. Vanadocene dichloride, dichloro bis(‘‡5-cyclopentadienyl)vanadium(IV) is (‘‡5-C5H5)2VCl2 (commonly abbreviated as Cp2VCl2). It is a structural analoque of titanocene dichloride but with vanadium(IV) instead of titanium(IV). Vanadium is a transition metal with the chemical symbol V and atomic number 23. The element usually combines with other elements such as oxygen, sodium, sulfur, or chloride, and occurs naturally in about 65 different minerals and in fossil fuel deposits. Vanadium is found in many organisms, and is used by some life forms as an active center of enzymes. (7, 8)

Contaminant Sources

T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Industrial/Workplace Toxin
Inorganic Compound
Organic Compound
Organometallic
Synthetic Compound
Vanadium Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vanadium(4+) chloride 2,4-cyclopentadienide (1:2:2)	MeSH

Chemical Formula

C₁₀H₁₀Cl₂V

Average Molecular Mass

252.035 g/mol

Monoisotopic Mass

250.961 g/mol

CAS Registry Number

12083-48-6

IUPAC Name

vanadium(2+) ion bis(cyclopenta-2,4-dien-1-ide) dichloride

Traditional Name

vanadium(2+) ion bis(cyclopentadienide) dichloride

SMILES

[Cl-].[Cl-].[V++].[CH-]1C=CC=C1.[CH-]1C=CC=C1

InChI Identifier

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

InChI Key

UMGIRDUNLQIEBM-UHFFFAOYSA-L

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 anion
Aromatic homomonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Centrosome
Membrane
Microtubule
Mitochondrion
Nucleolus
Ribosome

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Apoptosis	Not Available	map04210

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

Green solid.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	6.84 g/L	ALOGPS
logP	1.12	ALOGPS
logP	2.25	ChemAxon
logS	-1.1	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

Not Available

Toxicity Profile

Route of Exposure

Oral (7) ; inhalation (7) ; dermal (7)

Mechanism of Toxicity

Vanadium damages alveolar macrophages by decreasing the macrophage membrane integrity, thus impairing the cells' phagocytotic ability and viability. The pentavalent form of vanadium, vanadate, is a potent inhibitor of the Ca+-ATPase and Na+,K+-ATPase of plasma membranes, which decreases intracellular ATP concentration. Vanadium is also believed to induce the production of reactive oxygen species. This may damage DNA and also cause oxidative stress, which can damage the reproductive system. Vanadium also inhibits protein tyrosine phosphatases, producing insulin-like effects. (7, 1, 2, 3, 4, 5)

Metabolism

Vanadium is absorbed mainly via inhalation, though small amounts can be absorbed through the skin and gastrointestional tract. It is rapidly distributed in the plasma, mainly to the kidney, liver, lungs, heart, bone, where it tends to accumulate. With the help of cytochrome P-450 enzymes, it can interconvert between its two oxidation states, vanadyl (V+4) and vanadate (V+5). Both states of vanadium can reversibly bind to transferrin protein in the blood and then be taken up into erythrocytes. Vanadium is excreted mainly in the urine. (7)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Acute Inhalation: 0.0002 mg/m3 (6) Intermediate Oral: 0.003 mg/kg/day (6)

Health Effects

Breathing high levels of vanadium affects the lungs, throat, and eyes. Ingestion of vanadium may cause kidney and liver damage, birth defects, or death. (7)

Symptoms

Inhalation of vanadium causes lung irritation, coughing, wheezing, chest pain, runny nose, and a sore throat. (7)

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

Vanadocene dichloride

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

82917

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

Vanadocene dichloride (CHEM001403)

Structure for CHEM001403: Vanadocene dichloride