Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 66P6TF38TJ
EPA CompTox DTXSID40202743

Structure

InChI Key IIGNDGQXVATIQU-UHFFFAOYSA-N
Smiles CC1(C)C(=O)COC1=O
InChI
InChI=1S/C6H8O3/c1-6(2)4(7)3-9-5(6)8/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 5436-15-7
NORMAN SUSDAT
FDA SRS 66P6TF38TJ
PubChem 95154
ChemSpider 85861.0