Chlorothalonil

Details

• Internal ID: a8bce405-beb7-47cd-a4f8-03b91aad31f8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzonitriles
• IUPAC Name: 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
• SMILES (Canonical): C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl
• SMILES (Isomeric): C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl
• InChI: InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
• InChI Key: CRQQGFGUEAVUIL-UHFFFAOYSA-N
• Popularity: 2,311 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈Cl₄N₂
• Molecular Weight: 265.90 g/mol
• Exact Mass: 265.878609 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 2.90

Synonyms

• 1897-45-6
• Tetrachloroisophthalonitrile
• Daconil
• Bravo
• m-Tcpn
• Nopcocide
• 1,3-Dicyanotetrachlorobenzene
• 2,4,5,6-Tetrachloroisophthalonitrile
• meta-TCPN
• Chloroalonil
• Clortosip
• Dacosoil
• Exotherm
• Forturf
• Repulse
• Termil
• Faber
• Sweep
• Exotherm termil
• m-Tetrachlorophthalonitrile
• 1,3-Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
• Daconil 2787
• Daconil M
• Tpn (pesticide)
• meta-Tetrachlorophthalodinitrile
• Bravo 6F
• 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile
• Chlorthalonil
• Terraclactyl
• Clortocaf ramato
• Bravo-W-75
• Daconil Flowable
• Bravo 500
• Nopcocide N-96
• 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile
• Nopcocide N40D & N96
• 2,4,5,6-Tetrachloro-3-cyanobenzonitrile
• Clorthalonil [German]
• Tetrachlorisoftalonitril
• Caswell No. 215B
• Chlorthalonil [German]
• Clorthalonil
• Isophthalonitrile, tetrachloro-
• Dakoflo
• Jupital
• Pillarich
• Tuffcide
• Farber
• Hortyl
• Vanox
• Bravo Ultrex
• Daconil 2787 flowable fungicide
• Daconil 2787 W75
• NCI-C00102
• DAC 2787
• Tetrachloroisophthalodinitrile
• Tetrachlorobenzene-1,3-dicarbonitrile
• CCRIS 150
• Tetrachlorisoftalonitril [Czech]
• Chlorothalonil [ISO]
• Daconil 1000
• 2,4,5,6-Tetrachloro-1,3-dicyanobenzene
• Isophthalonitrile, 2,4,5,6-tetrachloro-
• Chlorothalonil [ANSI:BSI:ISO]
• Daconil 2787 W-75 Fungicide
• HSDB 1546
• Bravo 720
• EINECS 217-588-1
• EPA Pesticide Chemical Code 081901
• m-Tetrachlorophthalodinitrile
• BRN 1978326
• UNII-J718M71A7A
• AI3-28721
• CHEBI:3639
• Tetrachloro-1,3-dicyanobenzene
• DTXSID0020319
• J718M71A7A
• DAC-2787
• 1,3-Dicyano-2,4,5,6-tetrachlorobenzene
• DTXCID20319
• Chlorothalonil, analytical standard
• Ole
• CAS-1897-45-6
• Chlorothanonil
• Bravonil
• Dacobre
• Thalonil
• 2,4-Dicyanotetrachlorobenzene
• Bonide
• Kavach
• Siclor
• Evade
• Tripart faber
• Bravonil Ultrex
• Ferti-lome
• Bravo Plus
• Clortosip L
• Daconil F
• Tripart ultrafaber
• Security fungi-gard
• Clortosip 500SC
• Fungitrol 404D
• Kabiguard 164SA
• Nopcocide N 96
• Bravo Weather Stick
• Kavach 75WP
• Daconil 500
• TCPN
• Nuocide (Salt/Mix)
• Security Fungi-G ard
• Agronil PI 231
• Chlorothalonil (TPN)
• Daconil 2787WP
• Taloberg (Salt/Mix)
• Tuffcide (Salt/Mix)
• Dragon daconil 2787
• Echo 75
• Spectrum_001557
• Tetracloroisoftalonitrilo
• SpecPlus_000824
• Perchloroisophthalonitrile
• Busan 1192
• Spectrum2_001649
• Spectrum3_001896
• Spectrum4_000094
• Spectrum5_001845
• CHLOROTHALONIL [MI]
• 13-Dicyanotetrachlorobenzene
• 1,3-Dicianotetraclorobenceno
• SCHEMBL21254
• BSPBio_003432
• CHLOROTHALONIL [HSDB]
• CHLOROTHALONIL [IARC]
• KBioGR_000388
• KBioSS_002037
• Tetrachloro-m-phthalodinitrile
• BIDD:ER0402
• DivK1c_006920
• SPBio_001777
• CHEMBL468167
• Pro-care multi-purpose fungicide
• KBio1_001864
• KBio2_002037
• KBio2_004605
• KBio2_007173
• KBio3_002935
• Dexol fungicide containing daconil
• Black leaf lawn & garden fungicide
• Green charm multi-purpose fungicide
• AMY22437
• Dexol Fung icide Containing Daconil
• HY-N6625
• Sipcam UK rover 500 (Salt/Mix)
• Green thumb lawn & garden fungicide
• tetraclorobenceno-1,3-dicarbonitrilo
• Tox21_201687
• Tox21_300862
• 2456-Tetrachloro-13-dicyanobenzene
• CCG-39077
• LS-959
• MFCD00045594
• Rigo's best lawn & garden fungicide
• 2 4 5 6-Tetrachloroisophthalonitrile
• AKOS009158423
• Isophthalonitrile tetrachloro-(7CI8CI)
• QTL1_000080
• NCGC00094560-01
• NCGC00094560-02
• NCGC00094560-03
• NCGC00094560-04
• NCGC00094560-05
• NCGC00094560-06
• NCGC00094560-07
• NCGC00094560-08
• NCGC00254766-01
• NCGC00259236-01
• SA lawn ornamental & vegetable fungicide
• 2,4,5,6-tetracloro-1,3-dicianobenceno
• AC-10332
• BS-42280
• Pennington's pride multi-purpose fungicide
• Chlorothalonil 10 microg/mL in Cyclohexane
• Ortho multi-purpose fungicide daconil 2787
• 2 4 5 6-Tetrachloro-1 3-isophthalonitrile
• 2,4,5,6-Tetrachloro-1,3-isophthalonitrile
• Chlorothalonil 100 microg/mL in Cyclohexane
• CS-0034415
• FT-0602408
• T0895
• Benzenedicarbonitrile, 2,4,5,6-tetrachloro-
• EN300-42790
• Ortho Multi-Purpose Fungicide Dacon il 2787
• Chlorothalonil; (Tetrachloroisophthalonitrile)
• 1,3-Bencenodicarbonitrilo, 2,4,5,6-tetracloro-
• A813350
• Chlorothalonil, PESTANAL(R), analytical standard
• Q418320
• W-107745
• 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI)
• 2,4,5,6-tetrakis(chloranyl)benzene-1,3-dicarbonitrile
• Z431554228
• 2,4,5,6-Tetrachloro-1,3-benzenedicarbonitrile (8CI)(9CI)
• InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	2511.9 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	44668.4 nM	Potency	via CMAUP
CHEMBL4096	P04637	Cellular tumor antigen p53	3981.1 nM; 6309.6 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	3162.3 nM; 3162.3 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	1995.3 nM; 2238.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	2238.7 nM; 2238.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293232	Q16637	Survival motor neuron protein	5011.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1871	P10275	Androgen Receptor	90.35%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.27%	86.92%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.32%	96.12%
CHEMBL226	P30542	Adenosine A1 receptor	85.10%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	84.97%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.55%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.27%	86.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.33%	96.42%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	83.06%	90.75%
CHEMBL3401	O75469	Pregnane X receptor	81.11%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	80.78%	92.51%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.21%	94.80%

Plants that contains it

• Curcuma longa
• Senna obtusifolia
• Senna tora

Cross-Links

• PubChem: 15910
• NPASS: NPC245531
• ChEMBL: CHEMBL468167
• LOTUS: LTS0104052
• wikiData: Q418320