Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G54MJS11L9
EPA CompTox DTXSID9021631

Structure

InChI Key FKPXGNGUVSHWQQ-UHFFFAOYSA-N
Smiles Cc1cc(N)no1
InChI
InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6N2O1
Molecular Weight 98.05
AlogP 0.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.78
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 1072-67-9
NORMAN SUSDAT
FDA SRS G54MJS11L9
PubChem 66172
ChemSpider 59559.0