HEPTAN-3-YL 2-(4-CHLORO-2-METHYLPHENOXY)ACETATE


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	ICNSSSSHMLUWSB-UHFFFAOYSA-N
Smiles	CCCCC(CC)OC(=O)COc1ccc(Cl)cc1C
InChI	InChI=1S/C16H23ClO3/c1-4-6-7-14(5-2)20-16(18)11-19-15-9-8-13(17)10-12(15)3/h8-10,14H,4-7,11H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H23ClO3
Molecular Weight	298.81
AlogP	5.36
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
Acute toxicity in po dosed Rattus norvegicus Wistar (rat)	Rattus norvegicus	1300.0 mg.kg-1
Increase in winter Triticum aestivum (wheat) crop yield assessed as gluten content at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage (Rvb = 25.95%)	Triticum aestivum	27.12 %
Increase in winter Triticum aestivum (wheat) crop yield assessed as protein content at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage (Rvb = 11.12%)	Triticum aestivum	11.03 %
Increase in winter Triticum aestivum (wheat) crop yield assessed as weight of 1000 grains at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage (Rvb = 37.79 g)	Triticum aestivum	39.78 g
Increase in winter Triticum aestivum (wheat) crop yield at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage (Rvb = 7.40 t/ha)	Triticum aestivum	7.8 tons/ha
Herbicidal activity against Matricaria inodora in winter wheat crop field at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage	Matricaria	62.0 %
Herbicidal activity against Thlaspi arvense in winter wheat crop field at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage	Thlaspi arvense	100.0 %
Herbicidal activity against Consolida regalis in winter wheat crop field at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage	Consolida regalis	95.0 %
Herbicidal activity against Brassica napus (oilseed rape) in winter wheat crop field at 600 g/ha applied at the end of tillering stage of crop measured at 4 weeks post-drug dosage	Brassica napus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269149
PubChem	76323197

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).