<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5036</id>
  <title>T3D4977</title>
  <common-name>Edetic Acid</common-name>
  <description>A chelating agent (chelating agents) that sequesters a variety of polyvalent cations. It is used in pharmaceutical manufacturing and as a food additive. [PubChem]</description>
  <cas>62-33-9</cas>
  <pubchem-id>6049</pubchem-id>
  <chemical-formula>C10H16N2O8</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point>237 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>1000000 mg/L at 25 °C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Poorly absorbed from the gastrointestinal tract. Well absorbed following intramuscular injection.</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>The pharmacologic effects of edetate calcium disodium are due to the formation of chelates with divalent and trivalent metals. A stable chelate will form with any metal that has the ability to displace calcium from the molecule, a feature shared by lead, zinc, cadmium, manganese, iron and mercury. The amounts of manganese and iron metabolized are not significant. Copper is not mobilized and mercury is unavailable for chelation because it is too tightly bound to body ligands or it is stored in inaccessible body compartments. The excretion of calcium by the body is not increased following intravenous administration of edetate calcium disodium, but the excretion of zinc is considerably increased.</mechanism-of-toxicity>
  <metabolism>Almost none of the compound is metabolized.</metabolism>
  <toxicity>Inadvertent administration of 5 times the recommended dose, infused intravenously over a 24 hour period, to an asymptomatic 16 month old patient with a blood lead content of 56 mcg/dl did not cause any ill effects. Edetate calcium disodium can aggravate the symptoms of severe lead poisoning, therefore, most toxic effects (cerebral edema, renal tubular necrosis) appear to be associated with lead poisoning. Because of cerebral edema, a therapeutic dose may be lethal to an adult or a pediatric patient with lead encephalopathy. Higher dosage of edetate calcium disodium may produce a more severe zinc deficiency.</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>For the reduction of blood levels and depot stores of lead in lead poisoning (acute and chronic) and lead encephalopathy, in both pediatric populations and adults.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-10-14T21:16:22Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:27:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>EDTA</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C00284</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id>DB00974</drugbank-id>
  <pdb-id>EDT</pdb-id>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O</moldb-smiles>
  <moldb-formula>C10H16N2O8</moldb-formula>
  <moldb-inchi>InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)</moldb-inchi>
  <moldb-inchikey>InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">292.2426</moldb-average-mass>
  <moldb-mono-mass type="decimal">292.090665498</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp>-2.6</logp>
  <hmdb-id>HMDB15109</hmdb-id>
  <chembl-id>CHEMBL858</chembl-id>
  <chemspider-id>5826</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>&lt;p&gt;Bersworth, F.C.; U.S. Patent 2,407,645; September 17,1946; assigned to The Martin Dennis Co.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
