Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3842P8E6WU
EPA CompTox DTXSID0021622

Structure

InChI Key FUWXZDKUAHOVLL-UHFFFAOYSA-N
Smiles CC1C(=O)CC(=O)C1=O
InChI
InChI=1S/C6H6O3/c1-3-4(7)2-5(8)6(3)9/h3H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O3
Molecular Weight 126.03
AlogP -0.27
Hydrogen Bond Acceptor 3.0
Polar Surface Area 51.21
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4505-54-8
NORMAN SUSDAT
FDA SRS 3842P8E6WU