Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30962889

Structure

InChI Key OQUYXNFDGIIAES-UHFFFAOYSA-N
Smiles O=C(O)CN1C(=O)CC(C(=O)O)C1
InChI
InChI=1/C7H9NO5/c9-5-1-4(7(12)13)2-8(5)3-6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H9NO5
Molecular Weight 187.05
AlogP -1.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 94.91
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 43094-97-9
NORMAN SUSDAT
PubChem 3016410