General Information of the Compound
Compound ID
CP0453603
Compound Name
2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid
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Synonyms
2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
AC1LHWL0
AH-487/41804565
BDBM50200250
CHEMBL214655
HMS1590C02
MCULE-6729250214
MolPort-002-091-532
SCHEMBL3201339
SR-01000266540
ZINC470785
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Structure
Formula
C9H9BrO4
Molecular Weight
261.071
Canonical SMILES
OCc1cc(Br)ccc1OCC(O)=O
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InChI
InChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
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InChIKey
QMNTWAAGYOSTJK-UHFFFAOYSA-N
Physicochemical Property
logP
1.4048
Rotatable Bonds
4
Heavy Atom Count
14
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 894151
ChEMBL ID
CHEMBL214655
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: PT01171, Prostaglandin D2 receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 886 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 6870 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid )
Drug Name 2-(4-bromo-2-(hydroxymethyl)phenoxy)acetic acid
Target(s)
Prostaglandin D2 receptor 2 (PTGDR2)
 Target Info 
Inhibitor