Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EG4HK2H9C3
EPA CompTox DTXSID7060548

Structure

InChI Key AOXPHVNMBPFOFS-UHFFFAOYSA-N
Smiles COC(=O)c1c(cccc1)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1O4
Molecular Weight 181.04
AlogP 1.38
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 69.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 606-27-9
NORMAN SUSDAT
FDA SRS EG4HK2H9C3
PubChem 69072
ChemSpider 62292.0