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2-chlorobenzyl benzoate ID: ALA502731
Chembl Id: CHEMBL502731
PubChem CID: 44587010
Max Phase: Preclinical
Molecular Formula: C14H11ClO2
Molecular Weight: 246.69
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: 2-Chlorobenzyl Benzoate | 2-chlorobenzyl benzoate|CHEMBL502731|SCHEMBL5421974|BDBM50479151|Q63393691
Canonical SMILES: O=C(OCc1ccccc1Cl)c1ccccc1
Standard InChI: InChI=1S/C14H11ClO2/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-9H,10H2
Standard InChI Key: GTNDJMMELYTFKN-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 246.69Molecular Weight (Monoisotopic): 246.0448AlogP: 3.70#Rotatable Bonds: 3Polar Surface Area: 26.30Molecular Species: ┄HBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.31CX LogD: 4.31Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.77Np Likeness Score: -0.93
References 1. Ohno O, Ye M, Koyama T, Yazawa K, Mura E, Matsumoto H, Ichino T, Yamada K, Nakamura K, Ohno T, Yamaguchi K, Ishida J, Fukamizu A, Uemura D.. (2008) Inhibitory effects of benzyl benzoate and its derivatives on angiotensin II-induced hypertension., 16 (16): [PMID:18672373 ] [10.1016/j.bmc.2008.03.056 ]