<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">1645</id>
  <title>T3D1641</title>
  <common-name>Vanadocene dichloride</common-name>
  <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. (L837, L838)</description>
  <cas>12083-48-6</cas>
  <pubchem-id>82917</pubchem-id>
  <chemical-formula>C10H10Cl2V</chemical-formula>
  <weight></weight>
  <appearance>Green solid.</appearance>
  <melting-point></melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility></solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (L837) ; inhalation (L837) ; dermal (L837)</route-of-exposure>
  <target nil="true"/>
  <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. (L837, A247, A248, A249, A250, A251)</mechanism-of-toxicity>
  <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. (L837)</metabolism>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source nil="true"/>
  <min-risk-level>Acute Inhalation: 0.0002 mg/m3 (L134) 
Intermediate Oral: 0.003 mg/kg/day (L134)</min-risk-level>
  <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. (L837)</health-effects>
  <symptoms>Inhalation of vanadium causes lung irritation, coughing, wheezing, chest pain, runny nose, and a sore throat. (L837)</symptoms>
  <treatment nil="true"/>
  <created-at type="dateTime">2009-06-19T21:59:04Z</created-at>
  <updated-at type="dateTime">2016-11-09T01:08:32Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id></chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id>C030754</ctd-id>
  <stitch-id>Vanadocene dichloride</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[Cl-].[Cl-].[V++].[CH-]1C=CC=C1.[CH-]1C=CC=C1</moldb-smiles>
  <moldb-formula>C10H10Cl2V</moldb-formula>
  <moldb-inchi>InChI=1S/2C5H5.2ClH.V/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+2/p-2</moldb-inchi>
  <moldb-inchikey>UMGIRDUNLQIEBM-UHFFFAOYSA-L</moldb-inchikey>
  <moldb-average-mass type="decimal">252.035</moldb-average-mass>
  <moldb-mono-mass type="decimal">250.961016569</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>17215770</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM001403</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>vanadium(2+) ion bis(cyclopenta-2,4-dien-1-ide) dichloride</iupac>
</compound>
