Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7S475RX6T2
EPA CompTox DTXSID00180710

Structure

InChI Key MGSWAHQQBHNCEI-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)CC(C)C
InChI
InChI=1S/C8H14O3/c1-4-11-8(10)7(9)5-6(2)3/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 1.16
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 26073-09-6
NORMAN SUSDAT
FDA SRS 7S475RX6T2
PubChem 117716
ChemSpider 105196.0