Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X6N46728S9
EPA CompTox DTXSID5060722

Structure

InChI Key AGUWUIVKDXDKBT-UHFFFAOYSA-N
Smiles ClCC(=O)Oc1ccccc1
InChI
InChI=1S/C8H7ClO2/c9-6-8(10)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 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 620-73-5
NORMAN SUSDAT
FDA SRS X6N46728S9
PubChem 12108
ChemSpider 11611.0