UNII 6N4TI8P9R5
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 BGOFCVIGEYGEOF-UJPOAAIJSA-N
Smiles OC[C@H]1O[C@@H](Oc2ccccc2C=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O7
Molecular Weight 284.26
AlogP -0.58
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 116.45
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 250.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 250.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL2289230
FDA SRS 6N4TI8P9R5
PubChem 101799
SureChEMBL SCHEMBL987304
ZINC ZINC04027427