Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30156448

Structure

InChI Key HRTOQFBQOFIFEE-UHFFFAOYSA-N
Smiles CC1(C)COC(=O)C1=O
InChI
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.14
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13031-04-4
NORMAN SUSDAT
PubChem 39
ChemSpider 38.0