Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1RTH95874Z
EPA CompTox DTXSID50869028

Structure

InChI Key KDULJHFMZBRAHO-UHFFFAOYSA-N
Smiles CCC(CCCCC1CCC2CC(=O)CC12)OC
InChI
InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28O2
Molecular Weight 252.21
AlogP 3.98
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 89672-11-7
NORMAN SUSDAT
FDA SRS 1RTH95874Z