Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20886025

Structure

InChI Key MFSOXQKQXQKWST-UHFFFAOYSA-N
Smiles O(CC)C1CC2CC1C3C=CCC32
InChI
InChI=1/C12H18O/c1-2-13-12-7-8-6-11(12)10-5-3-4-9(8)10/h3,5,8-12H,2,4,6-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O
Molecular Weight 178.14
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 53018-26-1
NORMAN SUSDAT
PubChem 103720