Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4072869

Structure

InChI Key HLMIVULQFMULRM-UHFFFAOYSA-N
Smiles C1CCC(CC1)OCCc2ccccc2
InChI
InChI=1S/C14H20O/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1,3-4,7-8,14H,2,5-6,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O1
Molecular Weight 204.15
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 80858-47-5
NORMAN SUSDAT
PubChem 166527
ChemSpider 145735.0