Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R8KBC6QY33
EPA CompTox DTXSID20209058

Structure

InChI Key DAKKWKYIQGMKOS-UHFFFAOYSA-N
Smiles CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O6
Molecular Weight 205.06
AlogP -0.24
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 95.74
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 603-67-8
NORMAN SUSDAT
FDA SRS R8KBC6QY33
PubChem 97657
ChemSpider 88143.0