Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4066098

Structure

InChI Key NHWYGOGAJKUGIY-UHFFFAOYSA-N
Smiles OCCOC(=O)NCO
InChI
InChI=1S/C4H9NO4/c6-1-2-9-4(8)5-3-7/h6-7H,1-3H2,(H,5,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H9N1O4
Molecular Weight 135.05
AlogP -1.14
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 82.28
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16672-70-1
NORMAN SUSDAT
PubChem 85539
ChemSpider 77146.0