Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T4EK3NE6Y3
EPA CompTox DTXSID40210186

Structure

InChI Key UJGJMUKTKKWYGW-UHFFFAOYSA-N
Smiles [O-][N+](=O)Nc1ccc(Cl)nn1
InChI
InChI=1S/C4H3ClN4O2/c5-3-1-2-4(7-6-3)8-9(10)11/h1-2H,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl1N4O2
Molecular Weight 173.99
AlogP 0.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.95
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 61296-10-4
NORMAN SUSDAT
FDA SRS T4EK3NE6Y3
PubChem 3017250
ChemSpider 2285023.0