Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 190322G9QW
EPA CompTox DTXSID4074019

Structure

InChI Key LIWRTHVZRZXVFX-UHFFFAOYSA-N
Smiles CC(C)c1cc(ccc1)c1ccccc1
InChI
InChI=1S/C15H16/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13/h3-12H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16
Molecular Weight 196.13
AlogP 4.48
Number of Rotational Bond 2.0
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 20282-30-8
NORMAN SUSDAT
FDA SRS 190322G9QW
PubChem 88457
ChemSpider 79809.0