Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3V85G8MWL2
EPA CompTox DTXSID80239836

Structure

InChI Key FHAYDZGZVUURDI-UHFFFAOYSA-N
Smiles Cc1c(O)c(C)c2c(CCC2(C)C)c1
InChI
InChI=1S/C13H18O/c1-8-7-10-5-6-13(3,4)11(10)9(2)12(8)14/h7,14H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.23
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 93892-36-5
NORMAN SUSDAT
FDA SRS 3V85G8MWL2
PubChem 3022772
ChemSpider 2289189.0