Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2X5HWV7QBK
EPA CompTox DTXSID20187781

Structure

InChI Key HPTDNMHBDPOVLZ-UHFFFAOYSA-N
Smiles Oc1c(Cl)cc(cc1Cl)C(=O)c1ccccc1
InChI
InChI=1S/C13H8Cl2O2/c14-10-6-9(7-11(15)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8Cl2O2
Molecular Weight 265.99
AlogP 3.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 34183-06-7
NORMAN SUSDAT
FDA SRS 2X5HWV7QBK
PubChem 118611
ChemSpider 106005.0