Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7539U6WQBL
EPA CompTox DTXSID50862478

Structure

InChI Key LTYLUDGDHUEBGX-UHFFFAOYSA-N
Smiles O=C(C1=CCCCC1)C
InChI
InChI=1/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O
Molecular Weight 124.09
AlogP 2.08
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 932-66-1
NORMAN SUSDAT
FDA SRS 7539U6WQBL
PubChem 13612