1-(2-BUTOXYETHOXY)-4-ISOBUTYLBENZENE

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Molecule Category Free-form
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 LSMHMUILGQCONY-UHFFFAOYSA-N
Smiles CCCCOCCOc1ccc(CC(C)C)cc1
InChI
InChI=1S/C16H26O2/c1-4-5-10-17-11-12-18-16-8-6-15(7-9-16)13-14(2)3/h6-9,14H,4-5,10-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O2
Molecular Weight 250.38
AlogP 4.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Culex pipiens
- 363.08 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2272180
PubChem 76316061
CONTENTS