Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I0F8O700BB
EPA CompTox DTXSID90199972

Structure

InChI Key SIGSNYAYBSJATD-UHFFFAOYSA-N
Smiles CCN1C(=O)OC(C)(C)C1=O
InChI
InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11N1O3
Molecular Weight 157.07
AlogP 0.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 520-77-4
NORMAN SUSDAT
FDA SRS I0F8O700BB
PubChem 10630
ChemSpider 10184.0