43809 <common-name>Chlortoluron (Desmethylchlortoluron; TOL 5; CGA 16339)</common-name> <description>Chlortoluron (Desmethylchlortoluron; TOL 5; CGA 16339) belongs to the n-phenylureas, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C9H11ClN2O and an average molecular weight of 198.65 g/mol.</description> <cas>22175-22-0</cas> <pubchem-id>30967</pubchem-id> <chemical-formula>C9H11ClN2O</chemical-formula> <weight>198.65</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">2016-06-03T10:06:46Z</created-at> <updated-at type="dateTime">2026-08-25T08:33:31Z</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>CN=C(O)NC1=CC(Cl)=C(C)C=C1</moldb-smiles> <moldb-formula>C9H11ClN2O</moldb-formula> <moldb-inchi>InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)</moldb-inchi> <moldb-inchikey>GUMFWXBSFOHZDC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">198.65</moldb-average-mass> <moldb-mono-mass type="decimal">198.0559907</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.6</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>28730</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>CHEM042704</chemdb-id> <dsstox-id>DTXSID20176711</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>Zweckverband Landeswasserversorgung Langenau</stoff-ident-origin> <stoff-ident-id>SI00000924</stoff-ident-id> <susdat-id>NS00007737</susdat-id> <iupac>1-(3-chloro-4-methylphenyl)-3-methylurea</iupac> <moldb-polar-surface-area>44.620000000000005</moldb-polar-surface-area> <moldb-refractivity>54.8621</moldb-refractivity> <moldb-polarizability>20.26790965136354</moldb-polarizability> <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>-4.270748475885811</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>15.000000000042682</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.11</moldb-alogps-logp> <moldb-alogps-logs>-2.51</moldb-alogps-logs> <moldb-alogps-solubility>6.18e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>N-phenylureas</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0087145</sync-id> <structure-inchikey>GUMFWXBSFOHZDC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000008100000000000000000000000000000000000000000002000004000000000000000000000000000000000010000000400000000000000000000000000000000000000004000000000000000000010000000010000000100000000000000001010000000000000000000000000040000000000000000000000080000000000000000000000000000000000000000000000000000000080100000000000000000102008000000000000000000000000400000000000000000001000010100000002000000200000000000000008000000000000040000000000000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ���������������� ��� ���€���`�������(�������(�������h��������h�������@(������@h�������@(������� �����@(�������`������@h�������@h������������(��� �� �� ��h���h����� h� � �h���h���h�B�������� ������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:11:34Z</structure-indexed-at> </compound>