Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 48KF43MK6U
EPA CompTox DTXSID8060537

Structure

InChI Key LXSMILGNHYBUCG-UHFFFAOYSA-N
Smiles CCc1c(CC)c(CC)c(CC)c(CC)c1CC
InChI
InChI=1S/C18H30/c1-7-13-14(8-2)16(10-4)18(12-6)17(11-5)15(13)9-3/h7-12H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H30
Molecular Weight 246.23
AlogP 5.06
Number of Rotational Bond 6.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 604-88-6
NORMAN SUSDAT
FDA SRS 48KF43MK6U
PubChem 11791
ChemSpider 11298.0