Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 51CPX7M1SQ
EPA CompTox DTXSID2021236

Structure

InChI Key GZGZVOLBULPDFD-UHFFFAOYSA-N
Smiles Nc1ccc(NCCO)c(c1)[N+]([O-])=O
InChI
InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N3O3
Molecular Weight 197.08
AlogP 0.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 101.42
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2871-01-4
NORMAN SUSDAT
FDA SRS 51CPX7M1SQ
PubChem 3465817
ChemSpider 2707452.0