ISOBUTYRALDEHYDE


UNII	C42E28168L
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	AMIMRNSIRUDHCM-UHFFFAOYSA-N
Smiles	CC(C)C=O
InChI	InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C4H8O
Molecular Weight	72.11
AlogP	0.95
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	0.0
Heavy Atoms	5.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Tetranychus urticae (two-spotted spider mite)	Tetranychus urticae	None
Insecticidal activity against Brevicoryne brassicae (cabbage aphids)	Brevicoryne brassicae	None
Insecticidal activity against Frankliniella occidentalis (western flower thrips)	Frankliniella occidentalis	None
Insecticidal activity against Bemisia sp.	Bemisia	None
Insecticidal activity against Pseudococcus affinis	Pseudococcus affinis	None
Insecticidal activity against Pseudococcus viburni	Pseudococcus viburni	None
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as residual aldehyde odor after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr	Lactuca sativa	None
Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured after 24 hr	Myzus persicae	224.1 mg/L	Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured after 24 hr	Myzus persicae	193.3 mg/L
Insecticidal activity against Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 15 degC	Myzus persicae	29.3 mg/L
Potentiation factor, ratio of LD50 for Myzus persicae (green peach aphid) applied through atmospheric pressure fumigation at 760 mmHg for 2 hr at 23 +/- 1 degC to LD50 for Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC	Myzus persicae	5.3
Insecticidal activity against Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC	Myzus persicae	9.2 mg/L.hr	Insecticidal activity against Myzus persicae (green peach aphid) applied through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC	Myzus persicae	4.6 mg/L
Insecticidal activity against Myzus persicae (green peach aphid) applied through atmospheric pressure fumigation at 760 mmHg for 2 hr at 23 +/- 1 degC	Myzus persicae	24.4 mg/L
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as change in visual quality after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr	Lactuca sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1404017
FDA SRS	C42E28168L
PubChem	6561
SureChEMBL	SCHEMBL2996
ZINC	ZINC01866952

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).