S,S,S,-TRIBUTYLPHOSPHOROTRITHIOATE

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Search structure


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	ZOKXUAHZSKEQSS-UHFFFAOYSA-N
Smiles	CCCCSP(=O)(SCCCC)SCCCC
InChI	InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H27OPS3
Molecular Weight	314.51
AlogP	5.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	102.78
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity	Reference
Resistance ratio of LC50 for Tetranychus urticae SR-VP (two-spotted spider mite) larvae reared under continuous pressure of 5000 mg/L spirodiclofen for 5 months in presence of 10 mg/L esterase inhibitor, DEF to LC50 for Tetranychus urticae LS-VL (two-spotted spider mite) larvae in presence of 10 mg/L esterase inhibitor, DEF	Tetranychus urticae	64.0
Synergism factor, ratio of LC50 for Tetranychus urticae SR-VP (two-spotted spider mite) larvae to LC50 for Tetranychus urticae SR-VP larva in presence of 10 mg/L esterase inhibitor, DEF	Tetranychus urticae	3.3
Insecticidal activity against Tetranychus urticae SR-VP (two-spotted spider mite) larvae reared under continuous pressure of 5000 mg/L spirodiclofen for 5 months assessed as mortality treated 3-4 hr after 10 mg/L esterase inhibitor, DEF application measured after 1 day	Tetranychus urticae	402.0 ug.mL-1
Synergism factor, ratio of LC50 for Tetranychus urticae LS-VL (two-spotted spider mite) larvae to LC50 for Tetranychus urticae LS-VL larva in presence of 10 mg/L esterase inhibitor, DEF	Tetranychus urticae	0.8
Insecticidal activity against Tetranychus urticae LS-VL (two-spotted spider mite) larvae reared under continuous pressure of 5000 mg/L spirodiclofen for 5 months assessed as mortality treated 3-4 hr after 10 mg/L esterase inhibitor, DEF application measured after 1 day	Tetranychus urticae	6.3 ug.mL-1
Inhibition of Frankliniella occidentalis MET (western flower thrips) total esterase activity	Frankliniella occidentalis	520.0 nM
Inhibition of Frankliniella occidentalis ACR (western flower thrips) total esterase activity	Frankliniella occidentalis	450.0 nM
Inhibition of Frankliniella occidentalis FOR (western flower thrips) total esterase activity	Frankliniella occidentalis	510.0 nM
Inhibition of Frankliniella occidentalis MLFOM (western flower thrips) total esterase activity	Frankliniella occidentalis	460.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1901047

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).