General Information of the Compound
Compound ID
CP0051792
Compound Name
2-hydroxy-1,2-diphenylethan-1-one
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Synonyms
(+-)-Benzoin
119-53-9
2-Hydroxy-1,2-diphenylethanone
2-Hydroxy-2-phenylacetophenone
2-hydroxy-1,2-diphenylethan-1-one
579-44-2
Acetophenone, 2-hydroxy-2-phenyl-
BENZOIN
Benzoin
Benzoin Siam
Benzoin extract (resinoid)
Benzoin gum
Benzoin resin
Benzoin tincture
Benzoylphenylcarbinol
Bitter almond oil camphor
Bitter-almond-oil camphor
DL-BENZOIN
Ethanone, 2-hydroxy-1,2-diphenyl-
NCI-C50011
Phenyl-alpha-hydroxybenzyl ketone
Phenylbenzoyl carbinol
alpha-Hydroxy-alpha-phenylacetophenone
alpha-Hydroxybenzyl phenyl ketone
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Structure
Formula
C14H12O2
Molecular Weight
212.248
Canonical SMILES
OC(C(=O)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
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InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
CAS
9000-05-9
9000-73-1
579-44-2
91845-21-5
119-53-9
8050-35-9
Physicochemical Property
logP
2.6029
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 8400
SID: 15414573
ChEMBL ID
CHEMBL190677
DrugBank ID
DB14020
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02235, Cocaine esterase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 2220 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2220 nM
2 Ki = 2670 nM
Clinical Information about the Compound
Drug 1 ( Benzoin )
Drug Name Benzoin
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor