Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0060692

Structure

InChI Key MKBIJCPQTPFQKQ-UHFFFAOYSA-N
Smiles CCOC(=O)c1cccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N1O4
Molecular Weight 195.05
AlogP 1.77
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 69.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 618-98-4
NORMAN SUSDAT
PubChem 69261
ChemSpider 21106111.0