Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID201000584

Structure

InChI Key BJUFXOPELRQGNJ-UHFFFAOYSA-N
Smiles O=C(OC)C(=O)CC=1C=CC=CC1[N+](=O)[O-]
InChI
InChI=1/C10H9NO5/c1-16-10(13)9(12)6-7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10NO5
Molecular Weight 223.05
AlogP 0.88
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 86.51
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 79547-07-2
NORMAN SUSDAT
PubChem 3018840