Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2GKN75SXH7
EPA CompTox DTXSID40216623

Structure

InChI Key OPSFCTBBDIDFJM-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)C(=O)C1CC1
InChI
InChI=1S/C10H9ClO/c11-9-5-3-8(4-6-9)10(12)7-1-2-7/h3-7H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Cl1O1
Molecular Weight 180.03
AlogP 2.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6640-25-1
NORMAN SUSDAT
FDA SRS 2GKN75SXH7
PubChem 81148
ChemSpider 73214.0