Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80868827

Structure

InChI Key AKVDDUFUTRWZKY-UHFFFAOYSA-N
Smiles CCC1(O)C2(C)CCCC1(C)CC2
InChI
InChI=1S/C12H22O/c1-4-12(13)10(2)6-5-7-11(12,3)9-8-10/h13H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O1
Molecular Weight 182.17
AlogP 3.12
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 84681-92-5
NORMAN SUSDAT
PubChem 163418
ChemSpider 143378.0