Molecular Details
DICL_CP_0309027
- 4-(isothiocyanatomethyl)phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309027
PubChem CID
Molecular Formula
C8H7NOS Molecular Weight
165.217 g/mol
Synonyms/Alias
[4-Hydroxybenzyl isothiocyanate; 2086-86-4; 4-(isothiocyanatomethyl)phenol; Phenol; 4-(isothiocyanatomethyl)-; para-Hydroxybenzyl isothiocyanate; p-hydroxybenzyl isothiocyanate; CHEMBL3593946; 318HJ20...
InChI Key
ATKWJXUJUNLTFU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2
IUPAC Name
4-(isothiocyanatomethyl)phenol
CAS Number
752253-39-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
18 18 0 0 0 0 0 0 0 0999 V2000
0.2895 -0.6628 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -0.2756 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 0.248...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 170000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
2
logP
1.995
Complexity
46.8368
TPSA (Ų)
32.59
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1