Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E352DQR73S
EPA CompTox DTXSID70163414

Structure

InChI Key MUPJJZVGSOUSFH-UHFFFAOYSA-N
Smiles [O-][N+](=O)C(CCC#N)(CCC#N)CCC#N
InChI
InChI=1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12N4O2
Molecular Weight 220.1
AlogP 1.91
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 114.51
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 1466-48-4
NORMAN SUSDAT
FDA SRS E352DQR73S
PubChem 73841
ChemSpider 66475.0