Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90948260

Structure

InChI Key RHFWCEYBHLGCKH-UHFFFAOYSA-N
Smiles O=C(OC(C(=O)OCC)(C(=O)C)C)C
InChI
InChI=1/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O5
Molecular Weight 202.08
AlogP 0.46
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 69.67
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 25409-39-6
NORMAN SUSDAT
PubChem 117229