EcoDrugPlus


Molecule Category	Free-form
UNII	9FX08D2L1U
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	VBLJFQYCTRKKKF-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
InChI	InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

InChI Key

VBLJFQYCTRKKKF-UHFFFAOYSA-N

Smiles

CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C

InChI

InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C12H21N2O4P
Molecular Weight	288.28
AlogP	2.24
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	80.35
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H21N2O4P

Molecular Weight

288.28

AlogP

2.24

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

80.35

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	170-400	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

170-400

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Laodelphax striatella	-	170-400	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Laodelphax striatella

170-400

Resources	Reference
ChEMBL	CHEMBL1901616
FDA SRS	9FX08D2L1U
PubChem	13754
SureChEMBL	SCHEMBL1525811

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

DIAZOXON

Structure

Physicochemical Descriptors

Pharmacology

Cross References