Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YZJ167QO5D
EPA CompTox DTXSID1041849

Structure

InChI Key AWSBKDYHGOOSML-UHFFFAOYSA-N
Smiles COc1c(ccc(c1C(=O)OC)Cl)Cl
InChI
InChI=1S/C9H8Cl2O3/c1-13-8-6(11)4-3-5(10)7(8)9(12)14-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl2O3
Molecular Weight 233.99
AlogP 2.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6597-78-0
NORMAN SUSDAT
FDA SRS YZJ167QO5D
PubChem 81070
ChemSpider 73143.0