Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1W509710WF
EPA CompTox DTXSID7034549

Structure

InChI Key YKBZOVFACRVRJN-UHFFFAOYSA-N
Smiles [O-][N+](=O)NC(=N/C)NCC1CCOC1
InChI
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N4O3
Molecular Weight 202.11
AlogP -0.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 88.79
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 165252-70-0
NORMAN SUSDAT
FDA SRS 1W509710WF
PubChem 197701
ChemSpider 171124.0