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

Structure

InChI Key XEBCWEDRGPSHQH-OCAPTIKFSA-N
Smiles CC(C)OC(=O)[C@@H](O)[C@@H](O)C(=O)OC(C)C
InChI
InChI=1S/C10H18O6/c1-5(2)15-9(13)7(11)8(12)10(14)16-6(3)4/h5-8,11-12H,1-4H3/t7-,8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O6
Molecular Weight 234.11
AlogP -0.39
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 93.06
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 62961-64-2
NORMAN SUSDAT