General Information of the Compound
Compound ID
CP0056152
Compound Name
2,2'-methylenebis(4-chlorophenol)
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Structure
Formula
C13H10Cl2O2
Molecular Weight
269.127
Canonical SMILES
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
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InChI
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
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InChIKey
MDNWOSOZYLHTCG-UHFFFAOYSA-N
CAS
97-23-4
1322-43-6
8017-86-5
Physicochemical Property
logP
3.9954
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 3037
SID: 15343810
ChEMBL ID
CHEMBL33845
DrugBank ID
DB11396
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 16360.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT03795, Solute carrier family 22 member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 8410 nM
   TI
   LI
   LO
   TS