Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N4EAX2HUWL
EPA CompTox DTXSID9041996

Structure

InChI Key JXUMCVDPMJWGSI-UHFFFAOYSA-N
Smiles COCc1ccc(o1)[N+](=O)[O-]
InChI
InChI=1S/C6H7NO4/c1-10-4-5-2-3-6(11-5)7(8)9/h2-3H,4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N1O4
Molecular Weight 157.04
AlogP 1.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 65.51
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 586-84-5
NORMAN SUSDAT
FDA SRS N4EAX2HUWL
PubChem 11469
ChemSpider 10985.0