Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8065325

Structure

InChI Key WHIXQFSPEDIMGL-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)C1)c1ccc(Cl)cc1
InChI
InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Cl1N2O1
Molecular Weight 208.04
AlogP 2.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13024-90-3
NORMAN SUSDAT
PubChem 83055
ChemSpider 74927.0