DICHLOFLUANID

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Search structure


Synonyms	Dichlofluanid
UNII	76A92XU36Y
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	WURGXGVFSMYFCG-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
InChI	InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H11Cl2FN2O2S2
Molecular Weight	333.23
AlogP	3.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	74.3
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Botryotinia fuckeliana infected cucumber assessed as reduction in cucumber gray mold disease at 50 mg/l applied for 1 day prior to infection relative to untreated control	Botryotinia fuckeliana	92.0 %
Fungicidal activity against Blumeria graminis infected first-leaf stage of barley plant at 50 mg/l applied as spray under green house conditions relative to control	Blumeria graminis	0.0 %
Fungicidal activity against Puccinia recondita infected first leaf stage of wheat plant at 50 mg/l applied as spray after 10 days under green house conditions relative to control	Puccinia recondita	0.0 %
Fungicidal activity against Phytophthora infestans infected second leaf-stage of tomato plant at 50 mg/l applied as spray after 4 days under green house conditions relative to control	Phytophthora infestans	0.0 %
Fungicidal activity against Botryotinia fuckeliana infected first-leaf stage of cucumber plant at 50 mg/l applied as spray after 4 to 5 days under green house conditions relative to control	Botryotinia fuckeliana	92.0 %
Fungicidal activity against Rhizoctonia solani infected in third leaf stage of rice plant at 50 mg/l applied as spray after 5 days under green house conditions relative to control	Rhizoctonia solani	0.0 %
Fungicidal activity against Magnaporthe grisea infected second leaf stage of rice plant at 50 mg/l applied as spray after 5 days under green house conditions relative to control	Magnaporthe grisea	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1269177
FDA SRS	76A92XU36Y
PubChem	14145
SureChEMBL	SCHEMBL20684
ZINC	ZINC01755316

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).