VIOLACENE

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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 UJTXKWHTNURSMJ-VTLUXTFQSA-N
Smiles C[C@@]1(C[C@](Cl)(CBr)[C@@H](Cl)C[C@H]1Cl)\C=C\Cl
InChI
InChI=1S/C10H13BrCl4/c1-9(2-3-12)5-10(15,6-11)8(14)4-7(9)13/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9+,10+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13BrCl4
Molecular Weight 354.93
AlogP 4.17
Hydrogen Bond Acceptor 0.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 0.0
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Hordeum vulgare (barley) assessed as photosynthetic efficiency in leaf Hordeum vulgare None
Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells after 48 hr by MTT assay Spodoptera frugiperda 0.023 ug ml-1
Cytotoxicity against Cricetulus griseus CHO (Chinese hamster ovary) cells after 48 hr by MTT assay Cricetulus griseus 29.84 ug ml-1
Antifeedant activity against L6 larvae of Spodoptera littoralis assessed as change in body weight by measuring dry weight at 20 ug, po Spodoptera littoralis 80.8 mg
Antifeedant activity against L6 larvae of Spodoptera littoralis assessed as change in food consumption level by measuring dry weight at 20 ug, po Spodoptera littoralis 84.4 mg
Insecticidal activity against adult of Leptinotarsa decemlineata assessed as mortality at 10 ug/insect treated as hemolymph injection measured up to 3 days Leptinotarsa decemlineata 80.0 %
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as noningestion time at 2 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 59.5 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as noningestion time at 1 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 51.8 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as noningestion time at 10 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 60.0 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as salivation time at 2 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 0.5 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as salivation time at 1 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 8.0 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as salivation time at 10 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 0.0 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as ingestion time at 1 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 0.2 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as ingestion time at 2 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 0.0 min
Antifeedant activity against adult of Rhopalosiphum padi in barley leaf assessed as ingestion time at 10 ug/cm2 after 2 hr by electronic recording Rhopalosiphum padi 0.0 min
Antifeedant activity against L6 larvae of Spodoptera littoralis in Solanum tuberosum by choice test Spodoptera littoralis None
Antifeedant activity against adult of Rhopalosiphum padi in Hordeum vulgare assessed as total settling at 10 ug/cm2 by choice test Rhopalosiphum padi 17.0 %
Antifeedant activity against adult of Rhopalosiphum padi in Hordeum vulgare assessed as total settling at 50 ug/cm2 by choice test Rhopalosiphum padi 50.0 %
Antifeedant activity against adult of Myzus persicae (green peach aphid) in Hordeum vulgare assessed as total settling at 50 ug/cm2 by choice test Myzus persicae 50.0 %
Antifeedant activity against adult of Myzus persicae (green peach aphid) in Hordeum vulgare assessed as total settling at 10 ug/cm2 by choice test Myzus persicae 17.0 %
Antifeedant activity against adult of Rhopalosiphum padi in Hordeum vulgare by choice test Rhopalosiphum padi 2.5 nmol/cm2
Antifeedant activity against adult of Myzus persicae (green peach aphid) in Hordeum vulgare by choice test Myzus persicae 5.1 nmol/cm2
Antifeedant activity against adult of Leptinotarsa decemlineata in Capsicum annuum by choice test Leptinotarsa decemlineata 140.0 nmol/cm2

Cross References

Resources Reference
ChEMBL CHEMBL2271710
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