Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XLB6Y9C47T
EPA CompTox DTXSID00234202

Structure

InChI Key ALHKAHMAUJFZGF-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)c(Cl)c(OC)c(C)c1O
InChI
InChI=1S/C11H13ClO4/c1-5-7(11(14)16-4)9(13)6(2)10(15-3)8(5)12/h13H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O4
Molecular Weight 244.05
AlogP 2.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85098-93-7
NORMAN SUSDAT
FDA SRS XLB6Y9C47T
PubChem 56842385
ChemSpider 21164591.0