Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40864981

Structure

InChI Key UYBMIHNGXIOMAW-UHFFFAOYSA-N
Smiles O=C(OC(CC(=O)OCC)CCC)C
InChI
InChI=1/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O4
Molecular Weight 202.12
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 21188-61-4
NORMAN SUSDAT
PubChem 89464