Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VG90I876VI
EPA CompTox DTXSID0047400

Structure

InChI Key YVLHTQPPMZOCOW-UHFFFAOYSA-N
Smiles COc1cc(ccc1C)C(C)C
InChI
InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 3.13
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6379-73-3
NORMAN SUSDAT
FDA SRS VG90I876VI
PubChem 80790
ChemSpider 72944.0