Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30984228

Structure

InChI Key VRDIKTAXORPVGA-UHFFFAOYSA-N
Smiles O=CC1=CC(Cl)=C(O)C(=C1)C(C)(C)C
InChI
InChI=1/C11H13ClO2/c1-11(2,3)8-4-7(6-13)5-9(12)10(8)14/h4-6,14H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13ClO2
Molecular Weight 212.06
AlogP 3.16
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 65678-12-8
NORMAN SUSDAT
PubChem 3017619