Synonyms
UNII U5335D6EBI
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 FUWUEFKEXZQKKA-UHFFFAOYSA-N
Smiles CC(C)C1=CC=CC(=O)C(=C1)O
InChI
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.2
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.050 g/m'2 after 24 hr Coptotermes formosanus 40.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.200 g/m'2 after 24 hr Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.200 g/m'2 after 48 hr Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.100 g/m'2 after 48 hr Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.050 g/m'2 after 48 hr Coptotermes formosanus 50.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.025 g/m'2 after 24 hr by clip method Dermatophagoides farinae 7.8 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.30 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.50 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.10 g/m'2 after 24 hr by clip method Dermatophagoides farinae 45.2 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.05 g/m'2 after 24 hr by clip method Dermatophagoides farinae 18.8 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.20 g/m'2 after 24 hr by clip method Dermatophagoides farinae 96.3 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.40 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.30 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 55.5 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.50 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 91.3 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.10 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 11.9 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.20 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 33.6 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.40 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 77.5 %
Antifungal activity against Colletotrichum lagenaria after 15 days by agar dilution method Colletotrichum lagenaria 25.0 ug.mL-1
Antifungal activity against Colletotrichum orbiculare MAFF 306518 after 15 days by agar dilution method Colletotrichum orbiculare 25.0 ug.mL-1
Antifungal activity against Phomopsis obscurans MAFF 744018 after 15 days by agar dilution method Phomopsis obscurans 12.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana IFO 30915 after 15 days by agar dilution method Botryotinia fuckeliana 50.0 ug.mL-1
Antifungal activity against Fusarium solani IFO 9955 after 15 days by agar dilution method Fusarium solani 50.0 ug.mL-1
Antifungal activity against Pythium aphanidermatum IFO 32440 after 15 days by agar dilution method Pythium aphanidermatum 12.0 ug.mL-1
Antifungal activity against Thanatephorus cucumeris IFO 30445 after 15 days by agar dilution method Thanatephorus cucumeris 12.0 ug.mL-1
Inhibition of Bacillus thermoproteolyticus thermolysin after 15 min Bacillus thermoproteolyticus 61000.0 nM
Inhibition of Clostridium histolyticum collagenase after 15 min Clostridium histolyticum 24000.0 nM
Inhibition of Bos taurus (bovine) pancrease carboxypeptidase A after 15 min Bos taurus 2760.0 nM
Insecticidal activity against Coptotermes formosanus assessed as mortality Coptotermes formosanus 0.08 g/m2
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality after 24 hr by clip method Tyrophagus putrescentiae 0.24 g/m2
Insecticidal activity against Dermatophagoides farinae assessed as mortality after 24 hr by clip method Dermatophagoides farinae 0.37 g/m2
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.025 g/m'2 after 48 hr Coptotermes formosanus 20.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.025 g/m'2 after 24 hr Coptotermes formosanus 10.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.100 g/m'2 after 24 hr Coptotermes formosanus 50.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality after 24 to 48 hr Coptotermes formosanus 0.07 g/m2
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.01 g/m2 after 48 hr relative to control Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.02 g/m2 after 48 hr relative to control Coptotermes formosanus 20.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.05 g/m2 after 48 hr relative to control Coptotermes formosanus 50.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.1 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.2 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 1 g/m2 after 48 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.01 g/m2 after 24 hr relative to control Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.05 g/m2 after 24 hr relative to control Coptotermes formosanus 40.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.02 g/m2 after 24 hr relative to control Coptotermes formosanus 10.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.1 g/m2 after 24 hr relative to control Coptotermes formosanus 50.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.2 g/m2 after 24 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 1 g/m2 after 24 hr relative to control Coptotermes formosanus 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality after 24 hr by clip method Tyrophagus putrescentiae 0.246 g/m2
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.01 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 0.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.02 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 0.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.05 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 0.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.1 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 11.9 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.2 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 33.6 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.5 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 91.3 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 1 g/m2 after 24 hr by clip method relative to control Tyrophagus putrescentiae 100.0 %
Antifungal activity against Pycnoporus coccineus IFO-4924 assessed as growth inhibition after 7 days by agar dilution method Pycnoporus coccineus 12.5 ug.mL-1
Antifungal activity against Lenzites betulinus IFO-4964 assessed as growth inhibition after 7 days by agar dilution method Lenzites betulinus 12.5 ug.mL-1
Antifungal activity against Schizophyllum commune IFO-4928 assessed as growth inhibition after 7 days by agar dilution method Schizophyllum commune 12.5 ug.mL-1
Antifungal activity against Trametes versicolor IFO-4940 assessed as growth inhibition after 7 days by agar dilution method Trametes versicolor 12.5 ug.mL-1
Antifungal activity against Daedalea dickinsii IFO-4979 assessed as growth inhibition after 7 days by agar dilution method Daedalea dickinsii 0.2 ug.mL-1
Cytotoxicity against Homo sapiens (human) KATO III Homo sapiens 0.3 ug.mL-1
Cytotoxicity against Homo sapiens (human) HL60 Homo sapiens 0.3 ug.mL-1
Cytotoxicity against Homo sapiens (human) K562 Homo sapiens 0.3 ug.mL-1
Cytotoxicity against Mus musculus (mouse) RL male 1 Mus musculus 0.3 ug.mL-1
Cytotoxicity against Mus musculus (mouse) MH134 Mus musculus 0.3 ug.mL-1
Cytotoxicity against MDCK cells Canis lupus familiaris 10.0 ug.mL-1
Cytotoxicity against Mus musculus (mouse) colon 26 cells Mus musculus 10.0 ug.mL-1
Insecticidal activity against Reticulitermes speratus at 48 hr Reticulitermes speratus 0.03 g/m2
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.02 g/m'2 after 24 hr relative to control Dermatophagoides farinae 2.6 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.05 g/m'2 after 24 hr relative to control Dermatophagoides farinae 11.9 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.01 g/m'2 after 24 hr relative to control Dermatophagoides farinae 0.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 0.1 g/m'2 after 24 hr relative to control Dermatophagoides farinae 99.0 %
Acaricidal activity against Dermatophagoides farinae assessed as mortality at 1 g/m'2 after 24 hr relative to control Dermatophagoides farinae 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.01 g/m'2 at 48 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.02 g/m'2 at 48 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.01 g/m'2 at 24 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.02 g/m'2 at 24 hr relative to control Reticulitermes speratus 0.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.03 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.03 g/m'2 at 24 hr relative to control Reticulitermes speratus 13.3 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.04 g/m'2 at 24 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.04 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.05 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.1 g/m'2 at 48 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.05 g/m'2 at 24 hr relative to control Reticulitermes speratus 100.0 %
Insecticidal activity against Reticulitermes speratus assessed as mortality at 0.1 g/m'2 at 24 hr relative to control Reticulitermes speratus 100.0 %
Antibacterial activity against Legionella pneumophila SG 3 after 7 days by agar dilution method Legionella pneumophila 25.0 ug.mL-1
Antibacterial activity against Legionella pneumophila SG 1 after 7 days by agar dilution method Legionella pneumophila 6.25 ug.mL-1
Antifungal activity against Colletotrichum orbiculare MAFF 306518 after 15 days by agar dilution method Colletotrichum orbiculare 25.0 ug.mL-1
Antifungal activity against Colletotrichum lagenaria after 15 days by agar dilution method Colletotrichum lagenaria 25.0 ug.mL-1
Antifungal activity against Phomopsis obscurans MAFF 744018 after 15 days by agar dilution method Phomopsis obscurans 12.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana IFO 30915 after 15 days by agar dilution method Botryotinia fuckeliana 50.0 ug.mL-1
Antifungal activity against Fusarium solani IFO 9955 after 15 days by agar dilution method Fusarium solani 50.0 ug.mL-1
Antifungal activity against Pythium aphanidermatum IFO 32440 after 15 days by agar dilution method Pythium aphanidermatum 12.0 ug.mL-1
Antifungal activity against Thanatephorus cucumeris IFO 30455 after 15 days by agar dilution method Thanatephorus cucumeris 12.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL48310
FDA SRS U5335D6EBI
PubChem 71773484
SureChEMBL SCHEMBL158795
ZINC ZINC03872809