Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6DH1W9VH8Q
EPA CompTox DTXSID1040956

Structure

InChI Key RDHQFKQIGNGIED-MRVPVSSYSA-N
Smiles CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18N1O4
Molecular Weight 203.12
AlogP -1.24
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 66.43
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3040-38-8
NORMAN SUSDAT
FDA SRS 6DH1W9VH8Q
PubChem 7045767
ChemSpider 21243783.0