ETHALFLURALIN

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Search structure


Synonyms	Ethalfluralin
UNII	51DKA727XQ
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	PTFJIKYUEPWBMS-UHFFFAOYSA-N
Smiles	CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI	InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H14F3N3O4
Molecular Weight	333.26
AlogP	4.14
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	94.87
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Phytotoxicity against Sesamum indicum (sesame) plant assessed as yield at 1.68 kg/ha applied using mixing wheel cultivator (Rvb = 333 kg/ha)	Sesamum indicum	143.0 kg/ha
Phytotoxicity against Sesamum indicum (sesame) plant assessed as yield at 0.84 kg/ha applied using mixing wheel cultivator (Rvb = 333 kg/ha)	Sesamum indicum	527.0 kg/ha
Phytotoxicity against Sesamum indicum (sesame) plant assessed as yield at 0.42 kg/ha applied using mixing wheel cultivator (Rvb = 333 kg/ha)	Sesamum indicum	428.0 kg/ha
Phytotoxicity against Sesamum indicum (sesame) plant assessed as stunt in growth at 1.68 kg/ha applied using mixing wheel cultivator (Rvb = 0%)	Sesamum indicum	4.0 %
Phytotoxicity against Sesamum indicum (sesame) plant assessed as stunt in growth at 0.84 kg/ha applied using mixing wheel cultivator (Rvb = 0%)	Sesamum indicum	2.0 %
Phytotoxicity against Sesamum indicum (sesame) plant assessed as stunt in growth at 0.42 kg/ha applied using mixing wheel cultivator (Rvb = 0%)	Sesamum indicum	4.0 %
Phytotoxicity against Sesamum indicum (sesame) plant assessed as sesame stand at 1.68 kg/ha applied using mixing wheel cultivator relative to control	Sesamum indicum	52.0 %
Phytotoxicity against Sesamum indicum (sesame) plant assessed as sesame stand at 0.84 kg/ha applied using mixing wheel cultivator relative to control	Sesamum indicum	78.0 %
Phytotoxicity against Sesamum indicum (sesame) plant assessed as sesame stand at 0.42 kg/ha applied using mixing wheel cultivator relative to control	Sesamum indicum	95.0 %
Herbicidal activity against Urochloa platyphylla at 1.68 kg/ha applied using mixing wheel cultivator	Urochloa platyphylla	97.0 %
Herbicidal activity against Urochloa platyphylla at 0.84 kg/ha applied using mixing wheel cultivator	Urochloa platyphylla	95.0 %
Herbicidal activity against Urochloa platyphylla at 0.42 kg/ha applied using mixing wheel cultivator	Urochloa platyphylla	69.0 %
Herbicidal activity against Amaranthus tuberculatus at 1.68 kg/ha applied using mixing wheel cultivator	Amaranthus tuberculatus	93.0 %
Herbicidal activity against Amaranthus tuberculatus at 0.84 kg/ha applied using mixing wheel cultivator	Amaranthus tuberculatus	92.0 %
Herbicidal activity against Amaranthus tuberculatus at 0.42 kg/ha applied using mixing wheel cultivator	Amaranthus tuberculatus	82.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1256703
FDA SRS	51DKA727XQ
PubChem	41381
SureChEMBL	SCHEMBL55014
ZINC	ZINC05315937

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).