Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50949819

Structure

InChI Key HXYXVFUUHSZSNV-UHFFFAOYSA-N
Smiles O=C(Cl)C1CC2C=CC1C2
InChI
InChI=1/C8H9ClO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9ClO
Molecular Weight 156.03
AlogP 1.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 27063-48-5
NORMAN SUSDAT
PubChem 98233