Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TL903A7H7V
EPA CompTox DTXSID40169620

Structure

InChI Key ACJPFLIEHGFXGP-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)OC1=O
InChI
InChI=1S/C6H8O3/c1-6(2)3-4(7)9-5(6)8/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.49
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17347-61-4
NORMAN SUSDAT
FDA SRS TL903A7H7V
PubChem 87067
ChemSpider 78537.0