45618 <common-name>Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-</common-name> <description nil="true"/> <cas>191605-10-4</cas> <pubchem-id>10273497</pubchem-id> <chemical-formula>C20H18O10</chemical-formula> <weight nil="true"/> <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">2016-06-03T12:19:29Z</created-at> <updated-at type="dateTime">2026-03-26T20:43:54Z</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>COC1=CC=C(C=C1)C(=O)OC(C(OC(=O)C1=CC=C(OC)C=C1)C(O)=O)C(O)=O</moldb-smiles> <moldb-formula>C20H18O10</moldb-formula> <moldb-inchi>InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)</moldb-inchi> <moldb-inchikey>KWWCVCFQHGKOMI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">418.354</moldb-average-mass> <moldb-mono-mass type="decimal">418.08999678</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>8448975</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>CHEM044513</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006474</stoff-ident-id> <susdat-id>NS00003056</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>145.65999999999997</moldb-polar-surface-area> <moldb-refractivity>98.78379999999999</moldb-refractivity> <moldb-polarizability>40.16865107769699</moldb-polarizability> <moldb-rotatable-bond-count>11</moldb-rotatable-bond-count> <moldb-acceptor-count>8</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>2.393560645841864</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.541342104697683</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>2.49</moldb-alogps-logp> <moldb-alogps-logs>-3.67</moldb-alogps-logs> <moldb-alogps-solubility>8.92e-02 g/l</moldb-alogps-solubility> </compound>