EcoDrugPlus


Molecule Category	Salt-form
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 ...

Molecule Category

Salt-form

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 ...


InChI Key	YERXCSFDSPUDQF-BGWNKZQTSA-M
Smiles	[Na+].COc1ccc(\C(=C\2/C(=O)CN(C(C)C)C2=O)\[O-])c(OC)c1
InChI	InChI=1S/C16H19NO5.Na/c1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4;/h5-7,9,19H,8H2,1-4H3;/q;+1/p-1/b15-14-;

InChI Key

YERXCSFDSPUDQF-BGWNKZQTSA-M

Smiles

[Na+].COc1ccc(\C(=C\2/C(=O)CN(C(C)C)C2=O)\[O-])c(OC)c1

InChI

InChI=1S/C16H19NO5.Na/c1-9(2)17-8-12(18)14(16(17)20)15(19)11-6-5-10(21-3)7-13(11)22-4;/h5-7,9,19H,8H2,1-4H3;/q;+1/p-1/b15-14-;

Property Name	Value
Molecular Formula	C16H18NNaO5
Molecular Weight	327.31
AlogP	1.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	76.07
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H18NNaO5

Molecular Weight

327.31

AlogP

1.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

76.07

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

22.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Digitaria sanguinalis	-	-	-	-	10-100
Echinochloa crus-galli	-	-	-	-	73-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Digitaria sanguinalis

10-100

Echinochloa crus-galli

73-100

Resources	Reference
ChEMBL	CHEMBL2252957
PubChem	23688153

Resources

Reference

ChEMBL

CHEMBL2252957

PubChem

23688153

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SODIUM(2,4-DIMETHOXYPHENYL)(1-ISOPROPYL-2,4-DIOXOPYRROLIDIN-3-YLIDENE)METHANOLATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References