68870 <common-name>Acetic acid, (2,6-dimethylphenoxy)- (9CI)</common-name> <description>Acetic acid, (2,6-dimethylphenoxy)- (9CI) is an organic compound with the formula C10H12O3 and an average molecular weight of 180.20 g/mol. Acetic acid, (2,6-dimethylphenoxy)- (9CI) belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. Within the superclass of benzenoids, this compound has one recorded protein target, which is the Gag-Pol polyprotein (gag-pol).</description> <cas>13335-71-2</cas> <pubchem-id>101369</pubchem-id> <chemical-formula>C10H12O3</chemical-formula> <weight>180.2</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">2026-04-03T13:50:34Z</created-at> <updated-at type="dateTime">2026-08-17T23:50:37Z</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>DB07634</drugbank-id> <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>CC1=CC=CC(C)=C1OCC(O)=O</moldb-smiles> <moldb-formula>C10H12O3</moldb-formula> <moldb-inchi>InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)</moldb-inchi> <moldb-inchikey>MLBCURLNKYKBEQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">180.203</moldb-average-mass> <moldb-mono-mass type="decimal">180.078644</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.32</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>528</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>CHEM064763</chemdb-id> <dsstox-id>DTXSID50158085</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00024282</susdat-id> <iupac>2-(2,6-dimethylphenoxy)acetic acid</iupac> <moldb-polar-surface-area>46.53</moldb-polar-surface-area> <moldb-refractivity>48.688199999999995</moldb-refractivity> <moldb-polarizability>18.840383159391067</moldb-polarizability> <moldb-rotatable-bond-count>3</moldb-rotatable-bond-count> <moldb-acceptor-count>3</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>4.04264781395432</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.88334097669632</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.07</moldb-alogps-logp> <moldb-alogps-logs>-2.19</moldb-alogps-logs> <moldb-alogps-solubility>1.17e+00 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">0</paper-count> <sync-id>CED0074134</sync-id> <structure-inchikey>MLBCURLNKYKBEQ-UHFFFAOYSA-N</structure-inchikey> 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</compound>