Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70162700

Structure

InChI Key VXVIICNFYDEOJG-UHFFFAOYSA-N
Smiles OC(=O)COc1c(C=O)cc(Cl)cc1
InChI
InChI=1S/C9H7ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1O4
Molecular Weight 214.0
AlogP 1.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 63.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14440-47-2
NORMAN SUSDAT
PubChem 26696
ChemSpider 24871.0