Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885925

Structure

InChI Key SQQNKCAPKQIRBP-LRDDRELGSA-N
Smiles CC1(C)CCC(=C2C(C)(C)[C@H]3CCC12C3)CO
InChI
InChI=1S/C16H26O/c1-14(2)7-5-11(10-17)13-15(3,4)12-6-8-16(13,14)9-12/h12,17H,5-10H2,1-4H3/t12-,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O1
Molecular Weight 234.2
AlogP 3.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 61826-53-7
NORMAN SUSDAT
PubChem 14543883
ChemSpider 101050.0