(TETRAHYDROFURAN-2-YL)METHYL 3,5-DINITROBENZOATE


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	BBTPSOICOSFRAD-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC2CCCO2
InChI	InChI=1S/C12H12N2O7/c15-12(21-7-11-2-1-3-20-11)8-4-9(13(16)17)6-10(5-8)14(18)19/h4-6,11H,1-3,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H12N2O7
Molecular Weight	296.23
AlogP	1.83
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	127.16
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antifeedant activity against newly ecdysed fifth-instar larval stage of Spodoptera littoralis in compound-pretreated lettuce leaf disks assessed as consumed area of leaf disks measured at 30 min intervals for 4-5 hr post-drug exposure by choice test	Spodoptera littoralis	None
Insecticidal activity against newly ecdysed fifth-instar larval stage of Spodoptera littoralis in compound-pretreated lettuce leaf disks assessed as mortality at 3 hr post-drug exposure	Spodoptera littoralis	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2287524
PubChem	4096879
SureChEMBL	SCHEMBL14583835

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).