Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 540REY4Q17
EPA CompTox DTXSID70198983

Structure

InChI Key UTHUZYBSSBFPES-UHFFFAOYSA-N
Smiles Nc1ccc(OCCO)cc1[N+]([O-])=O
InChI
InChI=1S/C8H10N2O4/c9-7-2-1-6(14-4-3-11)5-8(7)10(12)13/h1-2,5,11H,3-4,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O4
Molecular Weight 198.06
AlogP 0.55
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 98.62
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 50982-74-6
NORMAN SUSDAT
FDA SRS 540REY4Q17
PubChem 148519
ChemSpider 130922.0