Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00917124

Structure

InChI Key JRNDWNUDOSYYQX-UHFFFAOYSA-N
Smiles O=C(N)NCC(O)COCC=C
InChI
InChI=1/C7H14N2O3/c1-2-3-12-5-6(10)4-9-7(8)11/h2,6,10H,1,3-5H2,(H3,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N2O3
Molecular Weight 174.1
AlogP -0.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 85.57
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93919-32-5
NORMAN SUSDAT
PubChem 3022924