Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7E2JS45BUC
EPA CompTox DTXSID60161449

Structure

InChI Key FARSXMMESQDZMY-UHFFFAOYSA-N
Smiles CN(C)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C9H10ClNO/c1-11(2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Cl1N1O1
Molecular Weight 183.05
AlogP 2.04
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.31
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 14062-80-7
NORMAN SUSDAT
FDA SRS 7E2JS45BUC
PubChem 84180
ChemSpider 75942.0