Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885895

Structure

InChI Key SIINAHBZNVOMMM-UHFFFAOYSA-N
Smiles OC=1C(=CC=C(C1C)C)C(C)(C)C
InChI
InChI=1/C12H18O/c1-8-6-7-10(12(3,4)5)11(13)9(8)2/h6-7,13H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O
Molecular Weight 178.14
AlogP 3.31
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 46170-85-8
NORMAN SUSDAT
PubChem 170766