Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O4G1J78BTB
EPA CompTox DTXSID90174441

Structure

InChI Key AWONIZVBKXHWJP-UHFFFAOYSA-N
Smiles COc1cc(C)cc(C)c1C
InChI
InChI=1S/C10H14O/c1-7-5-8(2)9(3)10(6-7)11-4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O1
Molecular Weight 150.1
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 20469-61-8
NORMAN SUSDAT
FDA SRS O4G1J78BTB
PubChem 88555
ChemSpider 79900.0