PROPANIL


Synonyms	Propanil
UNII	F57I4G0520
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	LFULEKSKNZEWOE-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChI	InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H9Cl2NO
Molecular Weight	218.08
AlogP	2.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Echinochloa crus-galli (barnyard grass) seeds assessed as inhibition of root growth at 25 degC measured after 5 days	Echinochloa crus-galli	114000.0 nM
Selectivity index, ratio of IC50 for Echinochloa crus-galli L. Beauv to IC50 for Oryza sativa L.	None	1.87
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root length after 7 days at 25 degC	Oryza sativa	213000.0 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length after 5 days at 25 degC	Echinochloa crus-galli	114000.0 nM
Selectivity idex, ratio of IC50 for root elongation in Oryza sativa to IC50 for root elongation in Echinochloa crus-galli	None	1.87
Phytotoxicity against Triticum aestivum (wheat) assessed as inhibition of seed germination at 10 uM to 1 mM after 5 days relative to control	Triticum aestivum	None
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of root elongation after 7 days relative to control	Oryza sativa	213000.0 nM
Phytotoxicity against Oryza sativa (rice) assessed as inhibition of seed germination at 10 uM to 1 mM after 7 days relative to control	Oryza sativa	None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length after 5 days relative to control	Echinochloa crus-galli	114000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1222498
FDA SRS	F57I4G0520
PubChem	4933
SureChEMBL	SCHEMBL26871
ZINC	ZINC00362579

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).