DIMETHACHLOR

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UNII 3G91ARZ496
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 ...

Structure

InChI Key SCCDDNKJYDZXMM-UHFFFAOYSA-N
Smiles COCCN(C(=O)CCl)c1c(C)cccc1C
InChI
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18ClNO2
Molecular Weight 255.74
AlogP 2.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as [14C]-labeled 24C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 26.4 +/- 5.5%) Cucumis sativus 9.3 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 24C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 16.2 +/- 1.1 %) Hordeum vulgare 5.8 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as [14C]-labeled 22C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 42.5 +/- 0.6%) Cucumis sativus 12.5 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 22C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 32.8 +/- 2.3%) Hordeum vulgare 18.1 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as [14C]-labeled 20C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 11.7 +/- 2%) Cucumis sativus 11.2 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 20C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 6.5 +/- 3.1 %) Hordeum vulgare 8.5 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as [14C]-labeled 18C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 14.3 +/- 2%) Cucumis sativus 46.8 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 18C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 12.5 +/- 3.9 %) Hordeum vulgare 7.3 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as [14C]-labeled 16C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 5.1 +/- 0.9%) Cucumis sativus 20.4 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as [14C]-labeled 16C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 8.1 %) Hordeum vulgare 14.0 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) assessed as inhibition of [14C]malonate incoporation in total fatty acids at 300 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 16.3 +/- 1.1 dpm x 10'6 g'1 fresh wt) Cucumis sativus 9.4 10'6dpm
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]malonate incoporation in total fatty acids at 300 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 9.4 +/- 2.5 dpm x 10'6 g'1 fresh wt) Hordeum vulgare 6.8 10'6dpm
Inhibition of fatty acid synthesis in wheat using [14C]acetate assessed as reduction in [14C]-labeled 24C fatty acid level at 300 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as reduction in [14C]-labeled 24C fatty acid level at 300 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in wheat using [14C]acetate assessed as reduction in [14C]-labeled 22C fatty acid level at 300 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as reduction in [14C]-labeled 22C fatty acid level at 300 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as reduction in [14C]-labeled 20C fatty acid level at 300 uM after 3 hr by liquid scintillation counting relative to control Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as reduction in [14C]-labeled 20C fatty acid level at 300 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 33.5 +/- 1.5%) Cucumis sativus 63.9 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 57 +/- 0.9%) Hordeum vulgare 63.9 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 27.6 +/- 5.1%) Cucumis sativus 36.2 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 300 uM after 3 hr by liquid scintillation counting (Rvb = 30.6 +/- 0.2%) Hordeum vulgare 36.1 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 300 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 4.4 +/- 1 dpm x 10'6 g'1 fresh wt) Cucumis sativus 2.9 10'6dpm
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 300 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 5.8 +/- 1.6 dpm x 10'6 g'1 fresh wt) Hordeum vulgare 5.9 10'6dpm

Cross References

Resources Reference
ChEMBL CHEMBL1374401
FDA SRS 3G91ARZ496
PubChem 39722
SureChEMBL SCHEMBL67002
ZINC ZINC02005705
CONTENTS