Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7G3KQ2A26K
EPA CompTox DTXSID6041507

Structure

InChI Key VDYDAUQHTVCCBX-UHFFFAOYSA-N
Smiles COc1c(C)cc(Cl)cc1
InChI
InChI=1S/C8H9ClO/c1-6-5-7(9)3-4-8(6)10-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1O1
Molecular Weight 156.03
AlogP 2.66
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3260-85-3
NORMAN SUSDAT
FDA SRS 7G3KQ2A26K
PubChem 76748
ChemSpider 69204.0