DODECANAL

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Search structure


UNII	C42O120SEF
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	HFJRKMMYBMWEAD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC=O
InChI	InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H24O
Molecular Weight	184.32
AlogP	4.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	11.5 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.6 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	37.6 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.4 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	20.8 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.8 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	77.8 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 1 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	86.3 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	100.0 %
Nematicidal activity against Bursaphelenchus xylophilus at 0.5 mg/ml measured after 48 hr under microscope	Bursaphelenchus xylophilus	6.6 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228373
FDA SRS	C42O120SEF
PubChem	8194
SureChEMBL	SCHEMBL75196

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).