BENZOIC ACID

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 8SKN0B0MIM
EPA CompTox DTXSID6020143

Structure

InChI Key WPYMKLBDIGXBTP-UHFFFAOYSA-N
Smiles O=C(O)c1ccccc1
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O2
Molecular Weight 122.12
AlogP 1.38
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0
Enzyme Oxidoreductase
- - - - 4-12.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 12.7
Botryosphaeria dothidea
- - - - 96
Glycine max
- - - - 51.6
Lasiodiplodia theobromae
- - - - 57-58
Mus musculus
- 200 - - -
Neofusicoccum ribis
- - - - 50
Oryctolagus cuniculus
- - - - 4
unidentified influenza virus
- - - - 0

Cross References

Resources Reference
ChEBI 30746
ChEMBL CHEMBL541
DrugBank DB03793
DrugCentral 4664
FDA SRS 8SKN0B0MIM
Human Metabolome Database HMDB0001870
KEGG C00180
PDB BEZ
PharmGKB PA448578
PubChem 243
SureChEMBL SCHEMBL1378
ZINC ZINC000000001011
CONTENTS