Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O6PXR32G3V
EPA CompTox DTXSID3044914

Structure

InChI Key CNJGWCQEGROXEE-UHFFFAOYSA-N
Smiles OC(=O)c1c(O)c(Cl)cc(Cl)c1
InChI
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2O3
Molecular Weight 205.95
AlogP 2.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 320-72-9
NORMAN SUSDAT
FDA SRS O6PXR32G3V
PubChem 9445
ChemSpider 9073.0