DIETHENOFENCARB

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Search structure


UNII	421BLT77U4
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	LNJNFVJKDJYTEU-UHFFFAOYSA-N
Smiles	CCOc1ccc(NC(=O)OC(C)C)cc1OCC
InChI	InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H21NO4
Molecular Weight	267.32
AlogP	2.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	56.79
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity	Reference
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 16 hr	Spodoptera litura	81.7 %
Drug uptake in Spodoptera litura assessed as recovered drug level 0.2 ug/insect after 3 hr	Spodoptera litura	88.5 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 16 hr	Spodoptera litura	63.5 %
Drug uptake in Spodoptera litura assessed as penetrated drug level 0.2 ug/insect after 3 hr	Spodoptera litura	31.9 %
Drug uptake in Spodoptera litura assessed as unchanged drug level 0.2 ug/insect after 3 hr	Spodoptera litura	52.6 %
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 16 hr	Spodoptera litura	18.1 %
Drug uptake in Spodoptera litura assessed as surface residue level 0.2 ug/insect after 3 hr	Spodoptera litura	56.6 %
Octanol-water partition coefficient, log P of the compound by shake-flask method	None	3.02
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as N-(3-ethoxy-4-hydroxyphenyl)-2-hydroxyacetamide at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as (4-acetamino-2-ethoxyphenoxy) acetic acid at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 2-{2-ethoxy-4-[(isopropoxycarbonyl)amino]- phenoxy}acetic acid at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 3-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-methyloxazolidin- 2-one at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 1-hydroxypropan-2-yl 3-ethoxy-4-hydroxycarbanilate at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as N-(3-ethoxy-4-hydroxy-5-methylsulfinylphenyl) acetamide at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 2-acetamino- 3-[5-acetamino-3-ethoxy-2-hydroxyphenylthio]propionic acid at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as N-(3-ethoxy-4- hydroxyphenyl)acetamide at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CDSprague-Dawley (rat) urine assessed as isopropyl 3-ethoxy-4- hydroxy-5-(methylthio) carbanilate at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 2-acetamino-3-{4-ethoxy-3-hydroxy-2-[(isopropoxycarbonyl)amino]phenylthio}propionic acid at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None
Drug excretion in Rattus norvegicus CD Sprague-Dawley (rat) urine assessed as 2-acetamino-3-{3-ethoxy-2-hydroxy-5-[(isopropoxycarbonyl) amino]phenylthio}propionic acid at 300 mg/5ml, po daily for 4 consecutive days measured within 1 day after final dose by NMR/MS analysis	Rattus norvegicus	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1880404
FDA SRS	421BLT77U4
PubChem	91742
SureChEMBL	SCHEMBL22967
ZINC	ZINC00900770

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).