CAPTAN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII EOL5G26Q9F
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 LDVVMCZRFWMZSG-UHFFFAOYSA-N
Smiles ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
InChI
InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8Cl3NO2S
Molecular Weight 300.59
AlogP 4.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 62.68
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bionectria ochroleuca
- - - - 61
Botryotinia fuckeliana
- 1400-2800 - - -
Colletotrichum acutatum
- 2100-5200 - - -
Colletotrichum fragariae
- 1600-3000 - - -
Colletotrichum gloeosporioides
- 2100-4700 - - -
Fusarium oxysporum
- 2200-16000 - - -
Phomopsis obscurans
- 1100-3900 - - -
Plasmopara viticola
- 18000-20000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL388676
FDA SRS EOL5G26Q9F
PubChem 8606
SureChEMBL SCHEMBL21047
CONTENTS