Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70192764

Structure

InChI Key NLRJZTGNCBMNKS-UHFFFAOYSA-N
Smiles Cc1ccc(CO)cc1Cl
InChI
InChI=1S/C8H9ClO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1
Molecular Weight 156.03
AlogP 2.14
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 39652-32-9
NORMAN SUSDAT
PubChem 123486
ChemSpider 110081.0