DIMETHENAMID

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Search structure


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	JLYFCTQDENRSOL-UHFFFAOYSA-N
Smiles	COCC(C)N(C(=O)CCl)c1c(C)csc1C
InChI	InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18ClNO2S
Molecular Weight	275.79
AlogP	2.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	57.78
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Phytotoxicity in Vigna angularis (adzuki bean) assessed as reduction in crop yield at 2500 g ai/ha applied prior to planting relative to control	Vigna angularis	38.0 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as reduction in shoot dry weight at 2500 g ai/ha applied prior to planting relative to control	Vigna angularis	53.0 %
Increase in Phaseolus vulgaris (otebo bean) yield at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days (Rvb = 3.8 t/ha)	Phaseolus vulgaris	4.5 tons/ha
Increase in Phaseolus vulgaris (otebo bean) yield at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days (Rvb = 3.8 t/ha)	Phaseolus vulgaris	4.5 tons/ha
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 2500 g ai/ha applied prior to planting relative to control	Vigna angularis	37.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as change in moisture content at 1250 to 2500 g ai/ha applied as spray during preemergence treatment for 1 to 2 days	Phaseolus vulgaris	None
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as plant height at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 28 days post emergence (Rvb = 29 cm)	Phaseolus vulgaris	29.0 cm
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 28 days post emergence relative to untreated control	Phaseolus vulgaris	1.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 28 days post emergence relative to untreated control	Phaseolus vulgaris	0.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 14 days post emergence relative to untreated control	Phaseolus vulgaris	3.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 14 days post emergence relative to untreated control	Phaseolus vulgaris	1.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 7 days post emergence relative to untreated control	Phaseolus vulgaris	4.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as visual injury at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 7 days post emergence relative to untreated control	Phaseolus vulgaris	1.0 %
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as shoot dry weight at 2500 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 42 days post emergence (Rvb = 164 g)	Phaseolus vulgaris	154.0 g
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as shoot dry weight at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 42 days post emergence (Rvb = 164 g)	Phaseolus vulgaris	167.0 g
Phytotoxicity in Phaseolus vulgaris (otebo bean) assessed as plant height at 1250 g ai/ha applied as spray during pre-emergence treatment for 1 to 2 days measured 28 days post emergence (Rvb = 29 cm)	Phaseolus vulgaris	30.0 cm

Cross References

Resources	Reference
ChEMBL	CHEMBL1565335
PubChem	91744
SureChEMBL	SCHEMBL53864

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).