Structure

InChI Key WVDDGKGOMKODPV-UHFFFAOYSA-N
Smiles OCc1ccccc1
InChI
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O
Molecular Weight 108.14
AlogP 1.18
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 8.0
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 13.8 %
Induction of toxin TSST-1 production in Staphylococcus aureus MN8 at 0.10 % after 24 hrs relative to control Staphylococcus aureus 43.5 %

Cross References

Resources Reference
ChEBI 17987
ChEMBL CHEMBL720
DrugBank DB06770
DrugCentral 334
FDA SRS LKG8494WBH
Human Metabolome Database HMDB0003119
KEGG C03485
PDB 010
PubChem 244
SureChEMBL SCHEMBL147
ZINC ZINC000000895302