Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S477T6X6YA
EPA CompTox DTXSID10240733

Structure

InChI Key CUYLNCWYFSSEQG-UHFFFAOYSA-N
Smiles CCCCc1cc(O)c(C)cc1
InChI
InChI=1S/C11H16O/c1-3-4-5-10-7-6-9(2)11(12)8-10/h6-8,12H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 3.04
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94134-86-8
NORMAN SUSDAT
FDA SRS S477T6X6YA
PubChem 100504
ChemSpider 90805.0