Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60884681

Structure

InChI Key CZWWKAPYGDDMPF-UHFFFAOYSA-N
Smiles O=C(OCC)CC(C(=O)OCC)C(=O)CCC
InChI
InChI=1/C12H20O5/c1-4-7-10(13)9(12(15)17-6-3)8-11(14)16-5-2/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O5
Molecular Weight 244.13
AlogP 1.49
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 69.67
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 41117-77-5
NORMAN SUSDAT
PubChem 170467