Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10195350

Structure

InChI Key BBPDRHBZXDFJBM-UHFFFAOYSA-N
Smiles CC(C)c1cc(OC(=O)Cl)cc(C)c1
InChI
InChI=1S/C11H13ClO2/c1-7(2)9-4-8(3)5-10(6-9)14-11(12)13/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O2
Molecular Weight 212.06
AlogP 3.86
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 42571-84-6
NORMAN SUSDAT
PubChem 5743479
ChemSpider 4675352.0