Molecular Details
DICL_CP_0311780
- (2S)-2-(4-chlorophenoxy)propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0311780
PubChem CID
Molecular Formula
C9H9ClO3 Molecular Weight
200.621 g/mol
Synonyms/Alias
[(2S)-2-(4-chlorophenoxy)propanoic acid; 20421-35-6; Propanoic acid; 2-(4-chlorophenoxy)-; (2S)-; (S)-2-(4-Chlorophenoxy)propanoic acid; SCHEMBL2399722; CHEMBL1907939; (2S)-2-(4-chlorophenoxy)propanoi...
InChI Key
DKHJWWRYTONYHB-LURJTMIESA-N
InChI
InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m0/s1
IUPAC Name
(2S)-2-(4-chlorophenoxy)propanoic acid
CAS Number
93-65-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
13 13 0 0 0 0 0 0 0 0999 V2000
-3.7466 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3762 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 0...
Experimental Data
Activity Data
Target Ion Channel
skeletal muscle chloride channel (CIC-1)
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 90000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
40 mV mV
Temperature
35 ± 1 °C
Test Method
Patch-clamping
Test Species
Sf9 cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
extramembrane
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
3
logP
2.1919
Complexity
49.1778
TPSA (Ų)
46.53
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1