Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GR391IBU5C
EPA CompTox DTXSID5047085

Structure

InChI Key DBZAKQWXICEWNW-UHFFFAOYSA-N
Smiles CC(=O)c1cnccn1
InChI
InChI=1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O1
Molecular Weight 122.05
AlogP 0.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 42.85
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 22047-25-2
NORMAN SUSDAT
FDA SRS GR391IBU5C
PubChem 30914
ChemSpider 28682.0