Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I150P0702M
EPA CompTox DTXSID8027616

Structure

InChI Key FLWSNJAEMMOZJG-UHFFFAOYNA-N
Smiles CC(c1ccccc1)c1ccc(C)c(C)c1
InChI
InChI=1S/C16H18/c1-12-9-10-16(11-13(12)2)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18
Molecular Weight 210.14
AlogP 4.46
Number of Rotational Bond 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6196-95-8
NORMAN SUSDAT
FDA SRS I150P0702M
ChemSpider 21164.0