1-CHLORO-4-(4-NITROPHENOXY)BENZENE


Molecule Category	Free-form
UNII	BPJ8C5CK9D
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	GDEZSMXXDMVYHT-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChI	InChI=1S/C12H8ClNO3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H8ClNO3
Molecular Weight	249.65
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	55.05
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Growth inhibition of Bipolaris sorokiniana at 50 ug/ml after 4 days by poisoned food technique	Bipolaris sorokiniana	78.1 %
Growth inhibition of Bipolaris sorokiniana at 500 ug/ml after 4 days by poisoned food technique	Bipolaris sorokiniana	74.3 %
Growth inhibition of Alternaria brassicae at 50 ug/ml after 4 days by poisoned food technique	Alternaria brassicae	42.7 %
Growth inhibition of Alternaria brassicae at 500 ug/ml after 4 days by poisoned food technique	Alternaria brassicae	47.2 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 50 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. cucumerinum	34.1 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 500 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. cucumerinum	38.0 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 50 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. vasinfectum	41.4 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 500 ug/ml after 4 days by poisoned food technique	Fusarium oxysporum f. sp. vasinfectum	43.4 %
Growth inhibition of Magnaporthe oryzae at 50 ug/ml after 4 days by poisoned food technique	Magnaporthe oryzae	47.6 %
Growth inhibition of Magnaporthe oryzae at 500 ug/ml after 4 days by poisoned food technique	Magnaporthe oryzae	63.8 %
Growth inhibition of Alternaria alternata at 50 ug/ml after 4 days by poisoned food technique	Alternaria alternata	47.4 %
Growth inhibition of Fusarium graminearum at 500 ug/ml after 4 days by poisoned food technique	Fusarium graminearum	66.8 %
Growth inhibition of Alternaria alternata at 500 ug/ml after 4 days by poisoned food technique	Alternaria alternata	61.3 %
Growth inhibition of Fusarium graminearum at 50 ug/ml after 4 days by poisoned food technique	Fusarium graminearum	63.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270116
FDA SRS	BPJ8C5CK9D
PubChem	15786
SureChEMBL	SCHEMBL7173350
ZINC	ZINC00170244

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).