Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70930148

Structure

InChI Key TXAWBKBMGZKBNN-UHFFFAOYSA-N
Smiles ClC1=CC=C(C=C1)C(O)CC
InChI
InChI=1/C9H11ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11ClO
Molecular Weight 170.05
AlogP 2.78
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13856-85-4
NORMAN SUSDAT
PubChem 83774