Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00193123

Structure

InChI Key RTRTUCOUELDWEX-UHFFFAOYSA-N
Smiles OC1(Cc2ccccc2)CCCCCC1
InChI
InChI=1S/C14H20O/c15-14(10-6-1-2-7-11-14)12-13-8-4-3-5-9-13/h3-5,8-9,15H,1-2,6-7,10-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O1
Molecular Weight 204.15
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 4006-73-9
NORMAN SUSDAT
PubChem 77624
ChemSpider 70029.0