2-(DICHLOROMETHYL)-1,3-DIOXANE


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	OMRMCFSLICZPLA-UHFFFAOYSA-N
Smiles	ClC(Cl)C1OCCCO1
InChI	InChI=1S/C5H8Cl2O2/c6-4(7)5-8-2-1-3-9-5/h4-5H,1-3H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H8Cl2O2
Molecular Weight	171.02
AlogP	1.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	9.0

Assay Description	Organism	Bioactivity
Decrease in GSH content in Zea mays (maize) root at 50 uM applied to seeds incubated for 5 days by DNTB-based spectrophotometric analysis relative to control	Zea mays	None
Effect on GSH content in Zea mays (maize) shoot at 50 uM applied to seeds incubated for 5 days by DNTB-based spectrophotometric analysis relative to control	Zea mays	None
Safening activity against acetochlor-induced phytotoxicity against Zea mays (maize) assessed as increase in shoot length at 50 uM applied pre-emergence measured 14 days after treatment relative to acetochlor-treated control	Zea mays	24.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251326
PubChem	342239
SureChEMBL	SCHEMBL9714717

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).