Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2M3L6B34FF
EPA CompTox DTXSID10862898

Structure

InChI Key LYRIITRHDCNUHV-UHFFFAOYSA-N
Smiles CCCC(O)CC(=O)OCC
InChI
InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O3
Molecular Weight 160.11
AlogP 1.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2305-25-1
NORMAN SUSDAT
FDA SRS 2M3L6B34FF
PubChem 61293
ChemSpider 55232.0