GLYPHOSATE

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Synonyms
Molecule Category Free-form
UNII 4632WW1X5A
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 XDDAORKBJWWYJS-UHFFFAOYSA-N
Smiles OC(=O)CNCP(=O)(O)O
InChI
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H8NO5P
Molecular Weight 169.07
AlogP -4.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 116.67
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 10.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus retroflexus
- - - - 90-90
Ammannia baccifera
- - - - 100-100
Bionectria ochroleuca
- - - - 2.2
Brassica juncea
- - - - 30-80
Brassica oleracea
- - - - 70-80
Brassica rapa subsp. chinensis
- - - - 70-80
Brassica rapa subsp. oleifera
- - - - 100-100
Chenopodium album
- - - - 70-90
Ipomoea nil
- - - - 60-60
Monochoria vaginalis
- - - - 100-100
Nicotiana tabacum
- 100000 - - -
Raphanus sativus
- - - - 60-65
Spinacia oleracea
- 100000 - - -
Thlaspi arvense
- 12000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL95764
FDA SRS 4632WW1X5A
PDB GPF
PubChem 3496
SureChEMBL SCHEMBL16440
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