Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067413

Structure

InChI Key OUOWCSJYDCPVDM-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Cl1O1
Molecular Weight 196.07
AlogP 3.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 28788-62-7
NORMAN SUSDAT
PubChem 120049
ChemSpider 106924.0