Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30930149

Structure

InChI Key HAELFEDVTLKJMU-UHFFFAOYSA-N
Smiles ClC1=CC=C(C=C1)C(O)CCC
InChI
InChI=1/C10H13ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13ClO
Molecular Weight 184.07
AlogP 3.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13856-86-5
NORMAN SUSDAT
PubChem 117166