Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50192767

Structure

InChI Key GUYBWIMXUDUWPX-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC(=O)C)C(=O)Cl
InChI
InChI=1S/C11H11ClO5/c1-6(13)17-10-8(15-2)4-7(11(12)14)5-9(10)16-3/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11Cl1O5
Molecular Weight 258.03
AlogP 2.01
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 39657-47-1
NORMAN SUSDAT
PubChem 97307
ChemSpider 87831.0