Basic Molecular Information

Basic Information

DICL ID
DICL_CP_0309873
PubChem CID
Molecular Formula
C9H8O4
Molecular Weight
180.159 g/mol
Synonyms/Alias
[aspirin; ACETYLSALICYLIC ACID; 50-78-2; 2-Acetoxybenzoic acid; 2-(Acetyloxy)benzoic acid; Acetosal; O-Acetylsalicylic acid; o-Acetoxybenzoic acid; Acenterine; Acetophen; Acylpyrin; Easprin; Ecotrin; ...
InChI Key
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
IUPAC Name
2-acetyloxybenzoic acid
CAS Number
50-78-2

Structure Information

Chemical Structure Visualization

SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF

21 21 0 0 0 0 0 0 0 0999 V2000
3.4823 0.4094 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 -0.2573 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -1.315...

Experimental Data

Activity Data

Target Ion Channel
Acid-sensing ion channel 3
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
pIC50: 4.0
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)

Experimental Conditions

pH
pH 7.3
Holding Potential
−60 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Not specified

Binding Information

Binding Site
Not specified
Binding Site Residue
Not specified

Disease Information

Related Disease
Not specified

References

URL
N/A (Not available)
PMID
Patent
N/A (Not available)

Computed Properties

Heavy Atom Count
13
Rotatable Bonds
2
logP
1.3101
Complexity
44.7103
TPSA (Ų)
63.6
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1
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