EcoDrugPlus


Molecule Category	Free-form
UNII	NL6H333KRF
EPA CompTox	DTXSID8061345
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

EPA CompTox

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	LETDRANQSOEVCX-UHFFFAOYSA-N
Smiles	Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C6H3Cl6N3/c1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12/h1H3

InChI Key

LETDRANQSOEVCX-UHFFFAOYSA-N

Smiles

Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H3Cl6N3/c1-2-13-3(5(7,8)9)15-4(14-2)6(10,11)12/h1H3

Property Name	Value
Molecular Formula	C6H3Cl6N3
Molecular Weight	329.83
AlogP	3.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.67
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H3Cl6N3

Molecular Weight

329.83

AlogP

3.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.67

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Nitrosomonas europaea	-	707.95	-	-	47.2
Nitrosomonas sp. TK794	-	1621.81	-	-	65

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Nitrosomonas europaea

707.95

47.2

Nitrosomonas sp. TK794

1621.81

Resources	Reference
CAS NUMBER	949-42-8
ChEMBL	CHEMBL2286882
FDA SRS	NL6H333KRF
PubChem	13703
SureChEMBL	SCHEMBL80986
ZINC	ZINC01601368

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

2-METHYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References