Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NS65CKB849
EPA CompTox DTXSID1061029

Structure

InChI Key PKUPAJQAJXVUEK-UHFFFAOYSA-N
Smiles ClC(=O)COc1ccccc1
InChI
InChI=1S/C8H7ClO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl1O2
Molecular Weight 170.01
AlogP 1.83
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 701-99-5
NORMAN SUSDAT
FDA SRS NS65CKB849
PubChem 69703
ChemSpider 62903.0