Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YE7EKR9FKG
EPA CompTox DTXSID50200351

Structure

InChI Key SIRJAAYBSCHVTB-UHFFFAOYSA-N
Smiles COc1cc(cc(C)c1)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-9-6-10(12(2,3)4)8-11(7-9)13-5/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 3.3
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 52328-49-1
NORMAN SUSDAT
FDA SRS YE7EKR9FKG
PubChem 104156
ChemSpider 75005.0