BENZALDEHYDE

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Search structure


Synonyms	Benzaldehyde
UNII	TA269SD04T
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	HUMNYLRZRPPJDN-UHFFFAOYSA-N
Smiles	O=Cc1ccccc1
InChI	InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H6O
Molecular Weight	106.12
AlogP	1.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of xanthine oxidase	None	260000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol	Oryctolagus cuniculus	660000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase	Agaricus bisporus	177000.0 nM
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	1.9 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.6 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	45.6 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.4 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	7.4 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 0.8 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	77.5 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 1 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	94.1 %
Nematicidal activity against Bursaphelenchus xylophilus assessed as nematode mortality at 2 mg/mL measured 24 hr post dose by microscopy	Bursaphelenchus xylophilus	100.0 %
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study	Thrips tabaci	4.0
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study	Thrips obscuratus	3.6
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study	Thrips obscuratus	5.0
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 5 mM by HPLC-ESI-MS analysis	Meloidogyne javanica	0.0 %
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 15 mM by HPLC-ESI-MS analysis	Meloidogyne javanica	6.0 %
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 1 mM by HPLC-ESI-MS analysis	Meloidogyne javanica	0.0 %
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis	Meloidogyne incognita	250.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis	Meloidogyne incognita	100.0 mg/L

Cross References

Resources	Reference
ChEMBL	CHEMBL15972
FDA SRS	TA269SD04T
PDB	HBX
PubChem	240
SureChEMBL	SCHEMBL573
ZINC	ZINC00895145

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).