Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60143503

Structure

InChI Key KHQQDBIXHUJARJ-UHFFFAOYSA-N
Smiles COC(=O)C(C)(OC)OC
InChI
InChI=1S/C6H12O4/c1-6(9-3,10-4)5(7)8-2/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O4
Molecular Weight 148.07
AlogP 0.17
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 10076-48-9
NORMAN SUSDAT
PubChem 82339
ChemSpider 74310.0