Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90163890

Structure

InChI Key PWFPDRYHJFGZDV-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(cc1)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H7Cl3O2/c1-14-8(13)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl3O2
Molecular Weight 251.95
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 14815-87-3
NORMAN SUSDAT
PubChem 84661
ChemSpider 76374.0