Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80171580

Structure

InChI Key KXPWRCPEMHIZGU-UHFFFAOYSA-N
Smiles COC(=O)C1=CCCCC1
InChI
InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O2
Molecular Weight 140.08
AlogP 1.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18448-47-0
NORMAN SUSDAT
PubChem 87647
ChemSpider 79072.0