Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 349X0G2SSF
EPA CompTox DTXSID8060088

Structure

InChI Key GYPMBQZAVBFUIZ-UHFFFAOYSA-N
Smiles COc1ccc(C)cc1OC
InChI
InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)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 494-99-5
NORMAN SUSDAT
FDA SRS 349X0G2SSF
PubChem 68126
ChemSpider 61434.0