47561 <common-name>1,7,8-trichlorooxanthrene</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id nil="true"/> <chemical-formula>C12H5Cl3O2</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">2016-11-21T09:32:55Z</created-at> <updated-at type="dateTime">2016-11-21T09:32:55Z</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>ClC1=CC2=C(OC3=C(Cl)C=CC=C3O2)C=C1Cl</moldb-smiles> <moldb-formula>C12H5Cl3O2</moldb-formula> <moldb-inchi>InChI=1S/C12H5Cl3O2/c13-6-2-1-3-9-12(6)17-11-5-8(15)7(14)4-10(11)16-9/h1-5H</moldb-inchi> <moldb-inchikey>GXPWNYXJJDQHBO-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">287.526</moldb-average-mass> <moldb-mono-mass type="decimal">285.935512525</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>CHEM046456</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>18.46</moldb-polar-surface-area> <moldb-refractivity>66.89600000000002</moldb-refractivity> <moldb-polarizability>26.085239412853582</moldb-polarizability> <moldb-rotatable-bond-count>0</moldb-rotatable-bond-count> <moldb-acceptor-count>0</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-9.169508891798356</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>6.12</moldb-alogps-logp> <moldb-alogps-logs>-5.34</moldb-alogps-logs> <moldb-alogps-solubility>1.31e-03 g/l</moldb-alogps-solubility> </compound>