Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YS5PDT7XIC
EPA CompTox DTXSID6064664

Structure

InChI Key PFDVPCSDZXZDMF-UHFFFAOYSA-N
Smiles CC(=O)CC(C)(C)c1ccccc1
InChI
InChI=1S/C12H16O/c1-10(13)9-12(2,3)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 2.94
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 7403-42-1
NORMAN SUSDAT
FDA SRS YS5PDT7XIC
PubChem 81898
ChemSpider 73906.0