Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D6EYH8K9GT
EPA CompTox DTXSID90168209

Structure

InChI Key RKPILPRSNWEZJV-UHFFFAOYSA-N
Smiles CC(=O)CC(=O)N1CCOCC1
InChI
InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1O3
Molecular Weight 171.09
AlogP -0.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.61
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16695-54-8
NORMAN SUSDAT
FDA SRS D6EYH8K9GT
PubChem 85550
ChemSpider 77155.0