Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9SXS8Y6R6Z
EPA CompTox DTXSID1051854

Structure

InChI Key ALVJDUNBMKMTDC-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(c1)C(C)(C)C
InChI
InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.13
AlogP 3.0
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 21112-37-8
NORMAN SUSDAT
FDA SRS 9SXS8Y6R6Z
PubChem 88792
ChemSpider 80122.0