Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SJE2M8DC7H
EPA CompTox DTXSID5065352

Structure

InChI Key FCWUFSJRTXLBTH-UHFFFAOYSA-N
Smiles CC1=NN(C(=O)C1)c1c(Cl)ccc(Cl)c1
InChI
InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Cl2N2O1
Molecular Weight 242.0
AlogP 3.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13102-34-6
NORMAN SUSDAT
FDA SRS SJE2M8DC7H
PubChem 83139
ChemSpider 75007.0