Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1060899

Structure

InChI Key CRUILBNAQILVHZ-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1OC
InChI
InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 1.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 27.69
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 634-36-6
NORMAN SUSDAT
PubChem 12462
ChemSpider 21111804.0