21008 <common-name>Cellulose acetate phthalate</common-name> <description nil="true"/> <cas>9004-38-0</cas> <pubchem-id nil="true"/> <chemical-formula>C32H34O19</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">2016-05-22T06:36:58Z</created-at> <updated-at type="dateTime">2016-11-09T01:16:05Z</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>[H][C@@]1(O)O[C@]([H])(COC(C)=O)[C@@]([H])(O[C@]2([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(OC(=O)C3=CC=CC=C3C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])OC(=O)C1=CC=CC=C1C(O)=O</moldb-smiles> <moldb-formula>C32H34O19</moldb-formula> <moldb-inchi>InChI=1S/C32H34O19/c1-13(33)45-11-19-21(35)25(49-29(42)17-9-5-3-7-15(17)27(38)39)23(37)32(48-19)51-24-20(12-46-14(2)34)47-31(44)26(22(24)36)50-30(43)18-10-6-4-8-16(18)28(40)41/h3-10,19-26,31-32,35-37,44H,11-12H2,1-2H3,(H,38,39)(H,40,41)/t19-,20-,21-,22+,23-,24-,25+,26-,31-,32+/m1/s1</moldb-inchi> <moldb-inchikey>DMNFZTKVDDFCQE-WJXNTJCASA-N</moldb-inchikey> <moldb-average-mass type="decimal">722.605</moldb-average-mass> <moldb-mono-mass type="decimal">722.169428875</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM019903</chemdb-id> <dsstox-id>DTXSID2048668</dsstox-id> <toxcast-id>48668</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>288.40999999999997</moldb-polar-surface-area> <moldb-refractivity>160.79610000000005</moldb-refractivity> <moldb-polarizability>67.33520200642906</moldb-polarizability> <moldb-rotatable-bond-count>16</moldb-rotatable-bond-count> <moldb-acceptor-count>15</moldb-acceptor-count> <moldb-donor-count>6</moldb-donor-count> <moldb-pka-strongest-acidic>2.7815428401402444</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.664154685012754</moldb-pka-strongest-basic> <moldb-physiological-charge>-2</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>0.02</moldb-alogps-logp> <moldb-alogps-logs>-3.22</moldb-alogps-logs> <moldb-alogps-solubility>4.31e-01 g/l</moldb-alogps-solubility> </compound>