Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X0Q8791R69
EPA CompTox DTXSID50200659

Structure

InChI Key WAMKWBHYPYBEJY-UHFFFAOYSA-N
Smiles CC1=C(C)C(=O)C(=C(C)C1=O)C
InChI
InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 527-17-3
NORMAN SUSDAT
FDA SRS X0Q8791R69
PubChem 68238
ChemSpider 61539.0