Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2H7AZ76A5R
EPA CompTox DTXSID10169758

Structure

InChI Key VSPOTMOYDHRALZ-UHFFFAOYSA-N
Smiles CCC(=O)c1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O3
Molecular Weight 179.06
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17408-16-1
NORMAN SUSDAT
FDA SRS 2H7AZ76A5R
PubChem 87096
ChemSpider 78563.0