NITROFEN


Synonyms	Nitrofen
UNII	N71UYG034A
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	XITQUSLLOSKDTB-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI	InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H7Cl2NO3
Molecular Weight	284.09
AlogP	4.61
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	18.0

Assay Description	Organism	Bioactivity
Inhibition of chlorophyll biosynthesis of Chlorella salina	Chlorella salina	316.23 nM
Inhibition of autotrophic growth of Chlorella salina	Chlorella salina	2511.89 nM
Inhibition of protoporphyrinogen oxidase in Gossypium hirsutum (cotton) seedlings assessed as inhibition of protox preparation in cotyledons	Gossypium hirsutum	630.96 nM
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as inhibition of chlorophyll biosynthesis in cotyledons	Gossypium hirsutum	3162.28 nM
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as damage measured under dark conditions at 100 uM	Gossypium hirsutum	None
Phytotoxicity against Gossypium hirsutum (cotton) seedlings assessed as cotyledons are damaged with green spots measured under light conditions at 100 uM	Gossypium hirsutum	10.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL561004
FDA SRS	N71UYG034A
PubChem	15787
SureChEMBL	SCHEMBL38981

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).