Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5MR8SJ354D
EPA CompTox DTXSID40180239

Structure

InChI Key DNSFPBQZUFGMGC-UHFFFAOYSA-N
Smiles CN(C)C(=O)Nc1ccc(Cl)cc1O
InChI
InChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-4-3-6(10)5-8(7)13/h3-5,13H,1-2H3,(H,11,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1N2O2
Molecular Weight 214.05
AlogP 2.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 56.06
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 25546-09-2
NORMAN SUSDAT
FDA SRS 5MR8SJ354D
PubChem 117547
ChemSpider 105047.0