Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80167564

Structure

InChI Key AVTLLLZVYYPGFX-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)Cl
InChI
InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl1O1
Molecular Weight 168.03
AlogP 2.63
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16331-45-6
NORMAN SUSDAT
PubChem 85368
ChemSpider 76991.0