2-ETHOXY-4-(METHYLTHIO)-6-(TRICHLOROMETHYL)-1,3,5-TRIAZINE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	QNQDPCGNJSRHJD-UHFFFAOYSA-N
Smiles	CCOc1nc(SC)nc(n1)C(Cl)(Cl)Cl
InChI	InChI=1S/C7H8Cl3N3OS/c1-3-14-5-11-4(7(8,9)10)12-6(13-5)15-2/h3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H8Cl3N3OS
Molecular Weight	288.58
AlogP	3.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	73.2
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity
Octanol-water partition coefficient, log P of the compound	None	4.64
Inhibition of Nitrosomonas sp. TK794-mediated nitrification activity assessed as nitrite nitrogen formation after 7 to 10 days by Griess-Ilosvay method	Nitrosomonas sp. TK794	3311.31 nM
Inhibition of Nitrosomonas sp. TK794-mediated nitrification activity assessed as nitrite nitrogen formation at 1 mg/kg after 7 to 10 days by Griess-Ilosvay method relative to control	Nitrosomonas sp. TK794	60.0 %
Inhibition of Nitrosomonas europaea ATCC 25978-mediated nitrification activity assessed as nitrite nitrogen formation after 7 to 10 days by Griess-Ilosvay method	Nitrosomonas europaea	676.08 nM
Inhibition of Nitrosomonas europaea ATCC 25978-mediated nitrification activity assessed as nitrite nitrogen formation at 0.1 mg/kg after 7 to 10 days by Griess-Ilosvay method relative to control	Nitrosomonas europaea	64.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286862
PubChem	76316429

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).