EcoDrugPlus


Molecule Category	Free-form
UNII	YD44ZEM22M
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

Free-form

UNII

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	OWZPCEFYPSAJFR-UHFFFAOYSA-N
Smiles	CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

InChI Key

OWZPCEFYPSAJFR-UHFFFAOYSA-N

Smiles

CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H12N2O5
Molecular Weight	240.21
AlogP	3.03
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	111.87
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H12N2O5

Molecular Weight

240.21

AlogP

3.03

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

111.87

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

17.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Poa annua	-	400-4000	-	-	-
Scenedesmus acutus	-	22387.21	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Poa annua

400-4000

Scenedesmus acutus

22387.21

Resources	Reference
ChEMBL	CHEMBL1892987
FDA SRS	YD44ZEM22M
PubChem	6950

Resources

Reference

ChEMBL

CHEMBL1892987

FDA SRS

YD44ZEM22M

PubChem

6950

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DINOSEB

Structure

Physicochemical Descriptors

Pharmacology

Cross References