Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8871ZB4UGC

Structure

InChI Key XAIVVICFVUFHEP-UHFFFAOYSA-N
Smiles CC(OC(N)=O)C(C)C(C)OC(N)=O
InChI
InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16N2O4
Molecular Weight 204.11
AlogP 1.42
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 106.62
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5667-70-9
NORMAN SUSDAT
FDA SRS 8871ZB4UGC