Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HI63S8DQ0B
EPA CompTox DTXSID301019873

Structure

InChI Key PSBALWGXLHHTHS-UHFFFAOYSA-N
Smiles CCC1OC(C)(CCC1C(C)C)CC
InChI
InChI=1S/C13H26O/c1-6-12-11(10(3)4)8-9-13(5,7-2)14-12/h10-12H,6-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O1
Molecular Weight 198.2
AlogP 4.02
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1120363-98-5
NORMAN SUSDAT
FDA SRS HI63S8DQ0B