(4-ETHYLBENZYL)DIMETHYL(OCTADECYL)PHOSPHONIUM CHLORIDE


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	YDTPBEBZRTZXEZ-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCCCCCCCCCC[P+](C)(C)Cc1ccc(CC)cc1
InChI	InChI=1S/C29H54P.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30(3,4)27-29-24-22-28(6-2)23-25-29;/h22-25H,5-21,26-27H2,1-4H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H54ClP
Molecular Weight	469.17
AlogP	10.65
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	20.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Antibacterial activity against Escherichia coli IFO 3806 by spread plate method	Escherichia coli	200.0 ug.mL-1
Bacteriostatic activity against methicillin-susceptible Staphylococcus aureus IFO 12732 by spread plate method	Staphylococcus aureus	12.5 ug.mL-1
Antifungal activity against Trichoderma harzianum by spread plate method	Trichoderma harzianum	200.0 ug.mL-1
Antifungal activity against Rhizopus stolonifer ATCC 6227 by spread plate method	Rhizopus stolonifer	200.0 ug.mL-1
Antifungal activity against Penicillium citrinum ATCC 9849 by spread plate method	Penicillium citrinum	200.0 ug.mL-1
Antifungal activity against Galactomyces geotrichum IFO 6454 by spread plate method	Galactomyces geotrichum	200.0 ug.mL-1
Antifungal activity against Candida famata IFO 0380 by spread plate method	Candida famata	200.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 by spread plate method	Pseudomonas aeruginosa	200.0 ug.mL-1
Antibacterial activity against Enterobacter aerogenes by spread plate method	Enterobacter aerogenes	200.0 ug.mL-1
Antibacterial activity against Escherichia coli NIHJ by spread plate method	Escherichia coli	200.0 ug.mL-1
Bacteriostatic activity against Bacillus subtilis subsp. spizizenii ATCC 6633 by spread plate method	Bacillus subtilis subsp. spizizenii ATCC 6633	25.0 ug.mL-1
Bacteriostatic activity against methicillin-resistant Staphylococcus aureus by spread plate method	Staphylococcus aureus	25.0 ug.mL-1
Bacteriostatic activity against methicillin-susceptible Staphylococcus aureus 209P by spread plate method	Staphylococcus aureus	12.5 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2253393
PubChem	76326402

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).