Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FJJ5MYE75W
EPA CompTox DTXSID10216599

Structure

InChI Key ZFBNNSOJNZBLLS-UHFFFAOYSA-N
Smiles COc1cc(C)cc(OC)c1O
InChI
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 1.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 38.69
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6638-05-7
NORMAN SUSDAT
FDA SRS FJJ5MYE75W
PubChem 240925
ChemSpider 73172.0