Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80917400

Structure

InChI Key FLPPEMNGWYFRSK-UHFFFAOYSA-N
Smiles O=C(OCC(OCC(OC(=O)C)C)C)C
InChI
InChI=1/C10H18O5/c1-7(5-14-9(3)11)13-6-8(2)15-10(4)12/h7-8H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O5
Molecular Weight 218.12
AlogP 0.91
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 93858-96-9
NORMAN SUSDAT
PubChem 525148