General Information of the Compound
Compound ID
CP0510301
Compound Name
2-(2-formylphenoxy)acetic acid
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Synonyms
(2-Formylphenoxy)acetic acid
2-(2-Formylphenoxy)acetic acid
2-(2-formylphenoxy)acetic acid
2-Carboxymethoxybenzaldehyde
2-Formylphenoxyacetic acid
2-Formylphenoxyaceticacid
2-formyl phenoxyacetic acid
2-monoformylphenoxyacetic acid
6280-80-4
AC1L2G6R
ANWMNLAAFDCKMT-UHFFFAOYSA-N
Acetic acid, (2-formylphenoxy)-
Acetic acid, (o-formylphenoxy)-
Acetic acid, 2-(2-formylphenoxy)-
CHEMBL384289
EINECS 228-480-9
NSC 133590
NSC 6140
o-Formylphenoxyacetic acid
o-Formyphenoxyacetic acid
o-formyl phenoxyacetic acid
ortho-Formylphenoxyacetic acid
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Structure
Formula
C9H8O4
Molecular Weight
180.159
Canonical SMILES
OC(=O)COc1ccccc1C=O
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InChI
InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
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InChIKey
ANWMNLAAFDCKMT-UHFFFAOYSA-N
CAS
6280-80-4
Physicochemical Property
logP
0.9625
Rotatable Bonds
4
Heavy Atom Count
13
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 46533
SID: 16931841
ChEMBL ID
CHEMBL384289
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 = 1970 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 50000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(2-formylphenoxy)acetic acid )
Drug Name 2-(2-formylphenoxy)acetic acid
Target(s)
Prostaglandin D2 receptor 2 (PTGDR2)
 Target Info 
Inhibitor