Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LT9E3VZD1C
EPA CompTox DTXSID4047468

Structure

InChI Key BKZXZGWHTRCFPX-UHFFFAOYSA-N
Smiles Cc1cccc(c1O)C(C)(C)C
InChI
InChI=1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3

Physicochemical Descriptors

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

Cross References

Resources Reference
CAS NUMBER 2219-82-1
NORMAN SUSDAT
FDA SRS LT9E3VZD1C
PubChem 16678
ChemSpider 15815.0