BENZYL BENZOATE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC P03AX01
UNII N863NB338G
EPA CompTox DTXSID8029153

Structure

InChI Key SESFRYSPDFLNCH-UHFFFAOYSA-N
Smiles O=C(OCc1ccccc1)c1ccccc1
InChI
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O2
Molecular Weight 212.25
AlogP 3.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 66
Enzyme Oxidoreductase
- - - - 41
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 74.09-125.09
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 74.09-125.09
Homo sapiens
- - - - 41
Rattus norvegicus
- - - - 66

Cross References

Resources Reference
ChEBI 41237
ChEMBL CHEMBL1239
DrugBank DB00676
DrugCentral 335
FDA SRS N863NB338G
Human Metabolome Database HMDB0014814
KEGG C12537
PDB BZM
PharmGKB PA164748881
PubChem 2345
SureChEMBL SCHEMBL3038
ZINC ZINC000000001021
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