Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5GKC25PU4B
EPA CompTox DTXSID8067602

Structure

InChI Key VKYZMAVGJARVPE-UHFFFAOYSA-N
Smiles ONC(=O)Nc1cc(Cl)c(Cl)cc1
InChI
InChI=1S/C7H6Cl2N2O2/c8-5-2-1-4(3-6(5)9)10-7(12)11-13/h1-3,13H,(H2,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl2N2O2
Molecular Weight 219.98
AlogP 2.52
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 64.85
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 31225-17-9
NORMAN SUSDAT
FDA SRS 5GKC25PU4B
PubChem 97463
ChemSpider 87970.0