Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S0859MSI8I
EPA CompTox DTXSID6020480

Structure

InChI Key PHMNXPYGVPEQSJ-UHFFFAOYSA-N
Smiles CC1CC(OC(C)=O)OC(C)O1
InChI
InChI=1S/C8H14O4/c1-5-4-8(11-6(2)9)12-7(3)10-5/h5,7-8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4
Molecular Weight 174.09
AlogP 1.05
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 44.76
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 828-00-2
NORMAN SUSDAT
FDA SRS S0859MSI8I
PubChem 13232
ChemSpider 12677.0