Synonyms
Molecule Category Free-form
UNII 7L6DL16P1T
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 MDYOLVRUBBJPFM-UHFFFAOYSA-N
Smiles OC1=CC=CC=CC1=O
InChI
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O2
Molecular Weight 122.12
AlogP 0.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.050 g/m'2 after 24 hr Coptotermes formosanus 45.0 %
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 1 g/m'2 after 24 hr Coptotermes formosanus 100.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 1 g/m'2 after 48 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 89.5 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.050 g/m'2 after 48 hr Coptotermes formosanus 77.8 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.03 g/m'2 after 24 hr by clip method Dermatophagoides farinae 0.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.10 g/m'2 after 24 hr by clip method Dermatophagoides farinae 24.5 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.05 g/m'2 after 24 hr by clip method Dermatophagoides farinae 7.5 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.20 g/m'2 after 24 hr by clip method Dermatophagoides farinae 95.7 %
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 Dermatophagoides farinae assessed as mortality at 0.60 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 0.80 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Dermatophagoides farinae assessed as mortality at 1 g/m'2 after 24 hr by clip method Dermatophagoides farinae 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.20 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 9.6 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.40 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 55.8 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.60 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 79.8 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 1 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 100.0 %
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality at 0.80 g/m'2 after 24 hr by clip method Tyrophagus putrescentiae 100.0 %
Antifungal activity against Colletotrichum lagenaria after 15 days by agar dilution method Colletotrichum lagenaria 12.0 ug.mL-1
Antifungal activity against Colletotrichum orbiculare MAFF 306518 after 15 days by agar dilution method Colletotrichum orbiculare 12.0 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 25.0 ug.mL-1
Antifungal activity against Fusarium solani IFO 9955 after 15 days by agar dilution method Fusarium solani 25.0 ug.mL-1
Antifungal activity against Pythium aphanidermatum IFO 32440 after 15 days by agar dilution method Pythium aphanidermatum 6.0 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 71100.0 nM
Inhibition of Clostridium histolyticum collagenase after 15 min Clostridium histolyticum 46800.0 nM
Inhibition of Bos taurus (bovine) pancrease carboxypeptidase A after 15 min Bos taurus 2730.0 nM
Insecticidal activity against Coptotermes formosanus assessed as mortality Coptotermes formosanus 0.04 g/m2
Insecticidal activity against Tyrophagus putrescentiae assessed as mortality after 24 hr by clip method Tyrophagus putrescentiae 0.11 g/m2
Insecticidal activity against Dermatophagoides farinae assessed as mortality after 24 hr by clip method Dermatophagoides farinae 0.08 g/m2
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.010 g/m'2 after 48 hr Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.020 g/m'2 after 48 hr Coptotermes formosanus 57.9 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.010 g/m'2 after 24 hr Coptotermes formosanus 0.0 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.020 g/m'2 after 24 hr Coptotermes formosanus 37.5 %
Insecticidal activity against Coptotermes formosanus assessed as mortality at 0.100 g/m'2 after 24 hr Coptotermes formosanus 78.9 %
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

Cross References

Resources Reference
ChEMBL CHEMBL121188
FDA SRS 7L6DL16P1T
PDB 0TR
PubChem 10789
SureChEMBL SCHEMBL42739
ZINC ZINC00392003