Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00948453

Structure

InChI Key RQDWELNLPMBYMA-UHFFFAOYSA-N
Smiles O=C(C)C(O)C(O)C(=O)C
InChI
InChI=1/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h5-6,9-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O4
Molecular Weight 146.06
AlogP -1.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 25566-16-9
NORMAN SUSDAT
PubChem 78033