Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60962877

Structure

InChI Key OQIDMHZJNDYZLB-UHFFFAOYSA-N
Smiles O=C(OC)CC(O)(C(=O)OC)C(C)C
InChI
InChI=1/C9H16O5/c1-6(2)9(12,8(11)14-4)5-7(10)13-3/h6,12H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O5
Molecular Weight 204.1
AlogP 0.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 72.83
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 43064-52-4
NORMAN SUSDAT
PubChem 3016407