Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GAK9539347
EPA CompTox DTXSID1026661

Structure

InChI Key DCFDVJPDXYGCOK-UHFFFAOYSA-N
Smiles O=CC1CCC=CC1
InChI
InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O1
Molecular Weight 110.07
AlogP 1.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 100-50-5
NORMAN SUSDAT
FDA SRS GAK9539347
PubChem 7508
ChemSpider 21106029.0