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Basic Information
Structure
ID
TCMI19801
Ingredient name
Chlorothalonil
Formula
C8Cl4N2
PubChem CID
15910
InChIKey
CRQQGFGUEAVUIL-UHFFFAOYSA-N
IUPAC name
2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
Canonical SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl
Isomeric SMILES
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
265.9
Volume
202.75
Density
1.302
nHA
2
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
6
Eye Irritation
0.993
fChar
0
nRig
8
Flexibility
0
Stereo Centers
0
TPSA
47.58
logS
-6.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
265.9
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.525
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.004
H-HT
0.921
DILI
0.945
AMES
0.044
Rat Oral Acute Toxicity
0.3
FDAMDD
0.986
Skin Sensitization
0.889
Carcinogencity
0.873
Eye Corrosion
0.982
Eye Irritation
0.993
Respiratory Toxicity
0.91
Bioconcentration Factors
1.49
IGC50
5.089
LC50FM
LC50DM
6.238
NR-AR
0.737
NR-AR-LBD
0.824
NR-AhR
0.353
NR-Aromatase
0.735
NR-ER
0.086
NR-ER-LBD
0.831
NR-PPAR-gamma
0.874
SR-ARE
0.506
SR-ATAD5
0.017
SR-HSE
0.571
SR-MMP
0.655
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23271
Tooth Erosion
1.0005987950e-03
TCMD12194
Intellectual Disability
1.0009335614e-06
TCMD21259
Senile Plaques
1.0035757100e-02
TCMD01729
Anus Cancer
1.0045808115e-03
TCMD03519
Capillary hemangioma of retina
1.0045808115e-03
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