Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4H3BH6YX9Q
EPA CompTox DTXSID3020756

Structure

InChI Key VFQXVTODMYMSMJ-UHFFFAOYSA-N
Smiles NC(=O)c1ccncc1
InChI
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O1
Molecular Weight 122.05
AlogP 0.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 55.98
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1453-82-3
NORMAN SUSDAT
FDA SRS 4H3BH6YX9Q
PubChem 15074
ChemSpider 14346.0