Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30934187

Structure

InChI Key IVPWPXOKZYCQNZ-UHFFFAOYSA-N
Smiles O=C1OC(C=2C=CC=CC2)CC1(Cl)C
InChI
InChI=1/C11H11ClO2/c1-11(12)7-9(14-10(11)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11ClO2
Molecular Weight 210.04
AlogP 2.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 15121-77-4
NORMAN SUSDAT
PubChem 85805