Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MA3RM4FRWI
EPA CompTox DTXSID0052544

Structure

InChI Key NSSHGPBKKVJJMM-UHFFFAOYSA-N
Smiles CC(=O)C(C)=CC1=C(C)CCCC1(C)C
InChI
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O
Molecular Weight 206.17
AlogP 4.05
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 79-89-0
NORMAN SUSDAT
FDA SRS MA3RM4FRWI