Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00962917

Structure

InChI Key BFEXGNFZCNYWCG-ULAWRXDQSA-N
Smiles O=CC1OC2OC(OC2C1OC)(C)C
InChI
InChI=1/C9H14O5/c1-9(2)13-7-6(11-3)5(4-10)12-8(7)14-9/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O5
Molecular Weight 202.08
AlogP 0.08
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 53.99
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 43138-66-5
NORMAN SUSDAT
PubChem 10932515