<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4926</id>
  <title>T3D4871</title>
  <common-name>Acetyl tributyl citrate</common-name>
  <description>Acetyl tributyl citrate is a flavouring ingredient and plasticiser used in packaging films for food.</description>
  <cas>77-90-7</cas>
  <pubchem-id>6505</pubchem-id>
  <chemical-formula>C20H34O8</chemical-formula>
  <weight nil="true"/>
  <appearance></appearance>
  <melting-point>-80 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.005 mg/mL</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure></route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity></mechanism-of-toxicity>
  <metabolism></metabolism>
  <toxicity></toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source></use-source>
  <min-risk-level></min-risk-level>
  <health-effects></health-effects>
  <symptoms></symptoms>
  <treatment></treatment>
  <created-at type="dateTime">2014-09-11T05:20:10Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:58Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Acetyl_tributyl_citrate</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id nil="true"/>
  <omim-id></omim-id>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id></ctd-id>
  <stitch-id></stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id></actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC</moldb-smiles>
  <moldb-formula>C20H34O8</moldb-formula>
  <moldb-inchi>InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3</moldb-inchi>
  <moldb-inchikey>InChIKey=QZCLKYGREBVARF-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">402.4792</moldb-average-mass>
  <moldb-mono-mass type="decimal">402.225368064</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB34159</hmdb-id>
  <chembl-id>CHEMBL1904556</chembl-id>
  <chemspider-id>6259</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 nil="true"/>
  <structure-image-caption nil="true"/>
</compound>
