Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 373B64IT09
EPA CompTox DTXSID30965274

Structure

InChI Key OYMZTORLGBISLR-UHFFFAOYSA-N
Smiles CC1C(OC(=O)C1(C)C(=O)C)OC(=O)C
InChI
InChI=1S/C10H14O5/c1-5-8(14-7(3)12)15-9(13)10(5,4)6(2)11/h5,8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O5
Molecular Weight 214.08
AlogP 0.66
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 69.67
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 510-18-9
NORMAN SUSDAT
FDA SRS 373B64IT09
PubChem 3819935
ChemSpider 3046431.0