Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AU3X59V4WD
EPA CompTox DTXSID8057720

Structure

InChI Key HPTHYBXMNNGQEF-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Cl)ccc1OC
InChI
InChI=1S/C9H9ClO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O3
Molecular Weight 200.02
AlogP 2.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 33924-48-0
NORMAN SUSDAT
FDA SRS AU3X59V4WD
PubChem 118574
ChemSpider 105975.0