Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5PN3R2H4NL
EPA CompTox DTXSID40196259

Structure

InChI Key WMXFNCKPYCAIQW-UHFFFAOYSA-N
Smiles COc1cccc(C)c1OC
InChI
InChI=1S/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4463-33-6
NORMAN SUSDAT
FDA SRS 5PN3R2H4NL
PubChem 78215
ChemSpider 70591.0