Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DA6HH63U4Y
EPA CompTox DTXSID80209594

Structure

InChI Key TVPVPCIFAVVLAU-UHFFFAOYSA-N
Smiles ClC(Cl)C(=O)N=C=O
InChI
InChI=1S/C3HCl2NO2/c4-2(5)3(8)6-1-7/h2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H1Cl2N1O2
Molecular Weight 152.94
AlogP 0.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 46.5
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 6077-65-2
NORMAN SUSDAT
FDA SRS DA6HH63U4Y
PubChem 80177
ChemSpider 72423.0