<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5468</id>
  <title nil="true"/>
  <common-name>2,4-D butoxyethyl ester</common-name>
  <description nil="true"/>
  <cas>1929-73-3</cas>
  <pubchem-id>16002</pubchem-id>
  <chemical-formula>C14H18Cl2O4</chemical-formula>
  <weight>321.2</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2016-05-19T01:42:31Z</created-at>
  <updated-at type="dateTime">2026-08-19T06:21:54Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <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>CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1</moldb-smiles>
  <moldb-formula>C14H18Cl2O4</moldb-formula>
  <moldb-inchi>InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3</moldb-inchi>
  <moldb-inchikey>ZMWGIGHRZQTQRE-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">321.19</moldb-average-mass>
  <moldb-mono-mass type="decimal">320.0582145</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.2</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>15203</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"/>
  <chemdb-id>CHEM004363</chemdb-id>
  <dsstox-id>DTXSID1032309</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00009740</susdat-id>
  <iupac>2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate</iupac>
  <moldb-polar-surface-area>44.760000000000005</moldb-polar-surface-area>
  <moldb-refractivity>77.9016</moldb-refractivity>
  <moldb-polarizability>32.78296147608562</moldb-polarizability>
  <moldb-rotatable-bond-count>10</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>-4.0754282175307575</moldb-pka-strongest-basic>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>4.17</moldb-alogps-logp>
  <moldb-alogps-logs>-4.90</moldb-alogps-logs>
  <moldb-alogps-solubility>4.05e-03 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Phenoxyacetic acid derivatives</subklass>
  <paper-count type="integer">36</paper-count>
  <sync-id>CED0025601</sync-id>
  <structure-inchikey>ZMWGIGHRZQTQRE-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000800200000000000010000400000000000080000000000000000002000000000000000002000000000000000000000000000000000000000000000000400000010000000000001020000000001100000200000000000000000020010080000000000000100000000000000000000000000001000000000020000040000000000002000000000000000000100000400000001000000000000000000004000000000000082000000000000000080000000000000000000000000000000000000000000000004000000010000000000000000200000000000000000000000000000040000000010400000000000020000088080000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`������� ������`�������`�������(�������(�������(�������`�������(������@(������@(������� �����@h�������@(������� �����@h�������@h������������������������������ �	(��
�
���� �h����h���h������h���h���h�B��������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:01:56Z</structure-indexed-at>
</compound>
