Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y1BRB2IA9F
EPA CompTox DTXSID00958072

Structure

InChI Key PAQLUNHARDKSPD-UHFFFAOYSA-N
Smiles CC1C(=O)C(=C(O1)C)C(=O)C
InChI
InChI=1S/C8H10O3/c1-4(9)7-5(2)11-6(3)8(7)10/h6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O3
Molecular Weight 154.06
AlogP 0.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 36871-78-0
NORMAN SUSDAT
FDA SRS Y1BRB2IA9F