Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZF8VRN3SKA
EPA CompTox DTXSID00167607

Structure

InChI Key VSRYYONYIUUFFY-UHFFFAOYSA-N
Smiles Cc1cc(c(N)c(C)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O2
Molecular Weight 166.07
AlogP 1.79
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 69.16
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1635-84-3
NORMAN SUSDAT
FDA SRS ZF8VRN3SKA
PubChem 74219
ChemSpider 66826.0