Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 29CL615CLH
EPA CompTox DTXSID9027314

Structure

InChI Key IAWVHZJZHDSEOC-UHFFFAOYSA-N
Smiles CC(C)(C)C(=O)C(=O)O
InChI
InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O3
Molecular Weight 130.06
AlogP 0.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 54.37
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 815-17-8
NORMAN SUSDAT
FDA SRS 29CL615CLH
PubChem 13150
ChemSpider 12598.0