Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PZP00ZS37E
EPA CompTox DTXSID2058966

Structure

InChI Key NFDFEFJTYRAHEM-UHFFFAOYSA-N
Smiles COc1cc(C)ccc1C(C)(C)C
InChI
InChI=1S/C12H18O/c1-9-6-7-10(12(2,3)4)11(8-9)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 88-40-4
NORMAN SUSDAT
FDA SRS PZP00ZS37E
PubChem 66615
ChemSpider 59982.0