Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40470389

Structure

InChI Key GDPVISFVPDYFPN-UHFFFAOYSA-N
Smiles NP(N)(=O)NC1=CC=CC=C1[N+]([O-])=O
InChI
InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N4O3P1
Molecular Weight 216.04
AlogP 1.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 124.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 874819-71-3
NORMAN SUSDAT
ChemSpider 9847690.0