Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1A3AH1FP1B
EPA CompTox DTXSID8073920

Structure

InChI Key BVJSUAQZOZWCKN-UHFFFAOYSA-N
Smiles OCc1ccc(O)cc1
InChI
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2
Molecular Weight 124.05
AlogP 0.88
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 40.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 623-05-2
NORMAN SUSDAT
FDA SRS 1A3AH1FP1B
PubChem 125
ChemSpider 122.0