Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90173393

Structure

InChI Key LTNYDSMDSLOMSM-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(CCN2)cc1
InChI
InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8N2O2
Molecular Weight 164.06
AlogP 1.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 55.17
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 19727-83-4
NORMAN SUSDAT
PubChem 29757
ChemSpider 27653.0