EcoDrugPlus


Molecule Category	Free-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

Free-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	GBDXSBZKNSBFDE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl
InChI	InChI=1S/C21H37Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20-27-18(2)26-19(28-20)21(22,23)24/h3-17H2,1-2H3,(H,25,26,27,28)

InChI Key

GBDXSBZKNSBFDE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCNc1nc(C)nc(n1)C(Cl)(Cl)Cl

InChI

InChI=1S/C21H37Cl3N4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-20-27-18(2)26-19(28-20)21(22,23)24/h3-17H2,1-2H3,(H,25,26,27,28)

Property Name	Value
Molecular Formula	C21H37Cl3N4
Molecular Weight	451.9
AlogP	8.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	50.7
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H37Cl3N4

Molecular Weight

451.9

AlogP

8.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

50.7

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Nitrosomonas europaea	-	891250.94	-	-	45.2
Nitrosomonas sp. TK794	-	-	-	-	81

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Nitrosomonas europaea

891250.94

45.2

Nitrosomonas sp. TK794

Resources	Reference
ChEMBL	CHEMBL2286845
PubChem	76316427

Resources

Reference

ChEMBL

CHEMBL2286845

PubChem

76316427

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

N-HEXADECYL-4-METHYL-6-(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References