Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2F45WP9BJE
EPA CompTox DTXSID4067777

Structure

InChI Key RQCDKJFKYGNXBD-UHFFFAOYSA-N
Smiles OCc1ccc(O)cc1O
InChI
InChI=1S/C7H8O3/c8-4-5-1-2-6(9)3-7(5)10/h1-3,8-10H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O3
Molecular Weight 140.05
AlogP 0.59
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 60.69
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 33617-59-3
NORMAN SUSDAT
FDA SRS 2F45WP9BJE
PubChem 118511
ChemSpider 105923.0