Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 46RP8EDN7J
EPA CompTox DTXSID00162733

Structure

InChI Key GDGFDAKCWRGGHW-UHFFFAOYSA-N
Smiles Cc1c(C)cc(c(O)c1)C(C)(C)C
InChI
InChI=1S/C12H18O/c1-8-6-10(12(3,4)5)11(13)7-9(8)2/h6-7,13H,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
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 1445-23-4
NORMAN SUSDAT
FDA SRS 46RP8EDN7J
PubChem 74048
ChemSpider 66667.0