44218 <common-name>Propanoic acid, 3-chloro-, 4-chlorobutyl ester</common-name> <description>Propanoic acid, 3-chloro-, 4-chlorobutyl ester is an organic compound with the formula C7H12Cl2O2 and an average molecular weight of 199.07 g/mol. Propanoic acid, 3-chloro-, 4-chlorobutyl ester belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source, specifically drinking water and water supply. The recorded exposure route for this compound is oral.</description> <cas>82530-64-1</cas> <pubchem-id>11275655</pubchem-id> <chemical-formula>C7H12Cl2O2</chemical-formula> <weight>199.07</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">2016-06-03T10:36:41Z</created-at> <updated-at type="dateTime">2026-08-23T18:32:29Z</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>ClCCCCOC(=O)CCCl</moldb-smiles> <moldb-formula>C7H12Cl2O2</moldb-formula> <moldb-inchi>InChI=1S/C7H12Cl2O2/c8-4-1-2-6-11-7(10)3-5-9/h1-6H2</moldb-inchi> <moldb-inchikey>GEXJJRFMEPZBNW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">199.07</moldb-average-mass> <moldb-mono-mass type="decimal">198.021435</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.9</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9450655</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>CHEM043113</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00001939</stoff-ident-id> <susdat-id>NS00003226</susdat-id> <iupac>4-chlorobutyl 3-chloropropanoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>45.7187</moldb-refractivity> <moldb-polarizability>19.79324118023921</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-7.045835238870974</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>2.29</moldb-alogps-logp> <moldb-alogps-logs>-2.55</moldb-alogps-logs> <moldb-alogps-solubility>5.65e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Carboxylic acid derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0159722</sync-id> <structure-inchikey>GEXJJRFMEPZBNW-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000800000020000004000100000000000000000000000000010000000000000000000000100000000000000000000000000000000020000000000000000004000000000000000000000000000000000040000000000000000000000000000000002000000000000000088000000000000000000000000008000000000000000000000000000010000000000002000000000000000000000000000000000000000000010400000000000000008000000000000000</structure-fingerprint> <structure-pattern-fingerprint>2000000e0008000000000020000000000000040000000000400000000440000000008000000000010000000000042000800004000000004430002000008411000000000000100000200042010000000000400000020000042000000900082000000000020000000000402000002000001000046000110800000010000200440000044000000800000088000000100400024440000000040800000080008041000000008000000008000004020002c0000000000800000000000000000000000000040000000080000000000000000000000008400000000000080000000000080000000000000000000000000000000010004000000000000050000000</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ�������������������� ���€��� ������`�������`�������`�������`�������(�������(�������(�������`�������`������� ���������������������� ��(����� � �B��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:11:52Z</structure-indexed-at> </compound>