Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00951361

Structure

InChI Key ZGRZYEIIQUWUFZ-UHFFFAOYSA-N
Smiles O=C(C=C)N(CO)CN(C(=O)C=C)CO
InChI
InChI=1/C9H14N2O4/c1-3-8(14)10(6-12)5-11(7-13)9(15)4-2/h3-4,12-13H,1-2,5-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O4
Molecular Weight 214.1
AlogP -1.13
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 81.08
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 28711-05-9
NORMAN SUSDAT
PubChem 120023