EcoDrugPlus


Synonyms	Amitrole
Molecule Category	Free-form
UNII	ZF80H5GXUF
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 ...

Synonyms

Amitrole

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	KLSJWNVTNUYHDU-UHFFFAOYSA-N
Smiles	Nc1nc[nH]n1
InChI	InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

InChI Key

KLSJWNVTNUYHDU-UHFFFAOYSA-N

Smiles

Nc1nc[nH]n1

InChI

InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

Property Name	Value
Molecular Formula	C2H4N4
Molecular Weight	84.08
AlogP	-0.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	67.59
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C2H4N4

Molecular Weight

84.08

AlogP

-0.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

67.59

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

6.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Nicotiana tabacum	-	68000-72000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Nicotiana tabacum

68000-72000

Resources	Reference
ChEMBL	CHEMBL232801
FDA SRS	ZF80H5GXUF
PDB	3TR
PubChem	1639
SureChEMBL	SCHEMBL28481
ZINC	ZINC16889962

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

AMITROLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References