ATRARIC ACID

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Synonyms
Molecule Category Free-form
UNII 12YH9T04QE
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 UUQHKWMIDYRWHH-UHFFFAOYSA-N
Smiles COC(=O)c1c(C)cc(O)c(C)c1O
InChI
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 2.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 33-74.32
Fusarium udum
- - - - 26.67-80.46
Pythium aphanidermatum
- - - - 22.33-88.3
Pythium debaryanum
- - - - 44-89.33
Rhizoctonia bataticola
- - - - 28.33-90.34
Rhizoctonia solani
- - - - 46-80.33

Cross References

Resources Reference
ChEMBL CHEMBL508287
FDA SRS 12YH9T04QE
PubChem 78435
SureChEMBL SCHEMBL113732
CONTENTS