DICHLORODIPHENYLDICHLOROETHYLENE

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UNII 4M7FS82U08
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 UCNVFOCBFJOQAL-UHFFFAOYSA-N
Smiles ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl
InChI
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl4
Molecular Weight 318.03
AlogP 5.93
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 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 60 to 151 days post germination None None
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 16 to 59 days post germination None None
Root bioconcentration factor assessed as compound concentration in tomato plant dry mass to compound concentration in soil dry mass after 1 to 15 days post germination None 5.3
Drug uptake in Solanum lycopersicum (tomato) fruit peel after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 3.2 ng/g
Drug uptake in Solanum lycopersicum (tomato) fruit flesh after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 6.4 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 2.4 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 1.8 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 23.2 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 60 to 151 days post germination by GC-ECD analysis Solanum lycopersicum 6.0 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 8.6 ng/g
Drug uptake in Solanum lycopersicum (tomato) root after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 9.1 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 16 to 59 days post germination by GC-ECD analysis Solanum lycopersicum 2.2 ng/g
Drug uptake in Solanum lycopersicum (tomato) stem after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 7.4 ng/g
Drug uptake in Solanum lycopersicum (tomato) leaves after 1 to 15 days post germination by GC-ECD analysis Solanum lycopersicum 2.8 ng/g

Cross References

Resources Reference
ChEMBL CHEMBL363207
FDA SRS 4M7FS82U08
PubChem 3035
SureChEMBL SCHEMBL177472
ZINC ZINC01530006
CONTENTS