Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6201E0JIF3
EPA CompTox DTXSID4046525

Structure

InChI Key HDVRLUFGYQYLFJ-UHFFFAOYSA-N
Smiles COc1cc(O)cc(O)c1
InChI
InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 1.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2174-64-3
NORMAN SUSDAT
FDA SRS 6201E0JIF3
PubChem 71648
ChemSpider 64709.0