Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BCM27S7CD6
EPA CompTox DTXSID80160055

Structure

InChI Key UBNAVIPKORDBNB-UHFFFAOYSA-N
Smiles CC(=O)C(C)(C)Cc1ccccc1
InChI
InChI=1S/C12H16O/c1-10(13)12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13705-37-8
NORMAN SUSDAT
FDA SRS BCM27S7CD6
PubChem 83670
ChemSpider 75493.0