Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K2ND496F5P
EPA CompTox DTXSID9029223

Structure

InChI Key NCSVCMFDHINRJE-UHFFFAOYSA-N
Smiles CC(c1ccc(C)c(C)c1)c1ccc(C)c(C)c1
InChI
InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22
Molecular Weight 238.17
AlogP 5.07
Number of Rotational Bond 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 1742-14-9
NORMAN SUSDAT
FDA SRS K2ND496F5P
PubChem 74448
ChemSpider 67039.0