Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z19W74Z2N4
EPA CompTox DTXSID3042180

Structure

InChI Key IDQHRQQSSQDLTR-UHFFFAOYSA-N
Smiles c1(cc(c(Cl)cc1)Cl)NC(NC)=O
InChI
InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8Cl2N2O1
Molecular Weight 218.0
AlogP 2.95
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.62
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3567-62-2
NORMAN SUSDAT
FDA SRS Z19W74Z2N4
PubChem 19113
ChemSpider 18040.0