DICOFOL


UNII	W4WMM0WS91
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	UOAMTSKGCBMZTC-UHFFFAOYSA-N
Smiles	OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
InChI	InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H9Cl5O
Molecular Weight	370.49
AlogP	5.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Panonychus citri at 200 ppm up to 21 days	Panonychus citri	98.3 %
Ratio of LC50 for kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) to LC50 for kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	1.13
Acaricidal activity against kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	80.7 ppm
Acaricidal activity against kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as egg mortality measured after 2 days by leaf disk method	Tetranychus urticae	90.9 ppm
Ratio of LC50 for kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) to LC50 for kelthane-sensitive strain Tetranychus urticae assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	18.65
Acaricidal activity against kelthane-sensitive strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	15.9 ppm
Acaricidal activity against kelthane-resitant strain Tetranychus urticae (two-spotted spider mite) in compound treated snap bean leaves assessed as adult mortality measured after 2 days by leaf disk method	Tetranychus urticae	296.5 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL228511
FDA SRS	W4WMM0WS91
PubChem	8268
SureChEMBL	SCHEMBL26640
ZINC	ZINC02041041

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).

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).