Structure

InChI Key QCDWFXQBSFUVSP-UHFFFAOYSA-N
Smiles OCCOc1ccccc1
InChI
InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2
Molecular Weight 138.17
AlogP 1.06
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Induction of toxin TSST-1 production in Staphylococcus aureus MN8 at 0.50 % after 24 hrs relative to control Staphylococcus aureus 25.1 %
Induction of toxin TSST-1 production in Staphylococcus aureus MN8 at 0.10 % after 24 hrs relative to control Staphylococcus aureus 42.3 %

Cross References

Resources Reference
ChEBI 64275
ChEMBL CHEMBL1229846
DrugBank DB11304
DrugCentral 3442
FDA SRS HIE492ZZ3T
Human Metabolome Database HMDB0041607
PDB 268
PubChem 31236
SureChEMBL SCHEMBL15708
ZINC ZINC000001577061