General Information of the Compound
Compound ID
CP0079374
Compound Name
1,2-diphenylethane-1,2-dione
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Synonyms
1,2-Diphenylethane-1,2-dione
1,2-Diphenylethanedione
1,2-dione
1,2-diphenyl-ethane-1,2-dione
1,2-ethanedione, 1,2-diphenyl-
134-81-6
AI3-00898
BENZIL
Benzil, 99+
Bibenzoyl
C14H10O2
CCRIS 6179
CHEBI:51507
CHEMBL189886
Dibenzoyl
Diphenyl-.alpha.,.beta.-diketone
Diphenyl-alpha,beta-diketone
Diphenyldiketon
Diphenylethanedione
Diphenylglyoxal
EINECS 205-157-0
Ethanedione, diphenyl-
Glyoxal, diphenyl-
MFCD00003080
NSC 220315
S85X61172J
UNII-S85X61172J
WURBFLDFSFBTLW-UHFFFAOYSA-N
WY-20910
diphenylethane-1,2-dione
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Structure
Formula
C14H10O2
Molecular Weight
210.232
Canonical SMILES
O=C(C(=O)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
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InChIKey
WURBFLDFSFBTLW-UHFFFAOYSA-N
CAS
16510-35-3
134-81-6
Physicochemical Property
logP
2.7522
Rotatable Bonds
3
Heavy Atom Count
16
Polar Areas
34.14
Hydrogen Bond Donor Count
0
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: 8651
SID: 15463558
ChEMBL ID
CHEMBL189886
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 = 14.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38 nM
2 IC50 = 44 nM
3 Ki = 14.7 nM
4 Ki = 15 nM
5 Ki = 15.1 nM
6 Ki = 24 nM
7 Ki = 45 nM
8 Ki = 175 nM
Clinical Information about the Compound
Drug 1 ( BENZIL )
Drug Name BENZIL
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor