Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4V8VL42TUG
EPA CompTox DTXSID3051838

Structure

InChI Key HRGPYCVTDOECMG-UHFFFAOYSA-N
Smiles COC1(C)CCC23CC1C(C)(C)C2CCC3C
InChI
InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28O1
Molecular Weight 236.21
AlogP 4.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 19870-74-7
NORMAN SUSDAT
FDA SRS 4V8VL42TUG
PubChem 24758199
ChemSpider 21160668.0