General Information of the Compound
Compound ID
CP0414384
Compound Name
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol
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Synonyms
1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane
1,1,1-Trichloro-2,2-bis(p-hydroxyphenyl)ethane
1,1-Bis(4-hydroxyphenyl)-2,2,2-trichloroethane
1,1-Bis(p-hydroxyphenyl)-2,2,2-trichloroethane
2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane
2,2-Bis(p-hydroxyphenyl)-1,1,1-trichloroethane
2971-36-0
4,4'-(2,2,2-Trichloroethylidene)diphenol
4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
HPTE
Hydroxychlor
NSC 7045
Phenol, 4,4'-(2,2,2-trichloroethylid
p,p'-(2,2,2-Trichloroethylidene)diphenol
p,p'-HO-DDT
p,p'-Hydroxy-DDT
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Structure
Formula
C14H11Cl3O2
Molecular Weight
317.599
Canonical SMILES
Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl
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InChI
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
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InChIKey
IUGDILGOLSSKNE-UHFFFAOYSA-N
CAS
124042-17-7
2971-36-0
Physicochemical Property
logP
4.5999
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 76302
SID: 16230006
ChEMBL ID
CHEMBL196585
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: PT00886, Estrogen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 30.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 85.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 11.22 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( HPTE )
Drug Name HPTE
Target(s)
Estrogen receptor beta (ESR2)
 Target Info 
Antagonist