Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 02K328WWZQ
EPA CompTox DTXSID30881228

Structure

InChI Key WJYMPXJVHNDZHD-UHFFFAOYSA-N
Smiles C=1C(=CC(=CC1CC)CC)CC
InChI
InChI=1/C12H18/c1-4-10-7-11(5-2)9-12(6-3)8-10/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18
Molecular Weight 162.14
AlogP 3.37
Number of Rotational Bond 3.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 102-25-0
NORMAN SUSDAT
FDA SRS 02K328WWZQ
PubChem 7602