Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E76192MWPA
EPA CompTox DTXSID5027934

Structure

InChI Key PARGHORKDQHVPM-UHFFFAOYSA-N
Smiles OC1=CC=CC(=C1)C(C=2C=CC=CC2)(C)C
InChI
InChI=1/C15H16O/c1-15(2,12-7-4-3-5-8-12)13-9-6-10-14(16)11-13/h3-11,16H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16O
Molecular Weight 212.12
AlogP 3.72
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 27576-86-9
NORMAN SUSDAT
FDA SRS E76192MWPA
PubChem 33938