Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888349

Structure

InChI Key NPNPPGCLAHDWKQ-UHFFFAOYSA-N
Smiles OC1CCC(CC1C)C2CCCC2
InChI
InChI=1/C12H22O/c1-9-8-11(6-7-12(9)13)10-4-2-3-5-10/h9-13H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O
Molecular Weight 182.17
AlogP 2.97
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72987-60-1
NORMAN SUSDAT
PubChem 175365