Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10188888

Structure

InChI Key OYNMWNWYHCJZHL-UHFFFAOYSA-N
Smiles CC(C)(C)n1c(=O)[nH][nH]c1=O
InChI
InChI=1S/C6H11N3O2/c1-6(2,3)9-4(10)7-8-5(9)11/h1-3H3,(H,7,10)(H,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O2
Molecular Weight 157.09
AlogP 0.44
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 71.17
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 35403-67-9
NORMAN SUSDAT
PubChem 520734
ChemSpider 454214.0