Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40232787

Structure

InChI Key IFFCYOSBJAYENL-UHFFFAOYSA-N
Smiles CN(C)C(=O)Nc1c(O)c(Cl)ccc1
InChI
InChI=1S/C9H11ClN2O2/c1-12(2)9(14)11-7-5-3-4-6(10)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 83898-19-5
NORMAN SUSDAT
PubChem 3019449
ChemSpider 2286658.0