CARBENDAZIM

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Synonyms
Status
Molecule Category Free-form
UNII H75J14AA89
EPA CompTox DTXSID4024729

Structure

InChI Key TWFZGCMQGLPBSX-UHFFFAOYSA-N
Smiles COC(=O)Nc1nc2ccccc2[nH]1
InChI
InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9N3O2
Molecular Weight 191.19
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 67.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MG clan Metallo protease M24A subfamily
- - - - 17.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Alternaria mali
- - - - 100
Aspergillus niger
- - - - 78.6-98.8
Bipolaris oryzae
- - - - 78.3-98
Botryosphaeria berengeriana
- - - - 74
Botryotinia fuckeliana
- - - - 38-100
Botrytis cinerea
- - - - 94.25
Cercospora beticola
- - - - 66
Colletotrichum capsici
- - - - 35
Colletotrichum gloeosporioides
- - - - 100
Colletotrichum lindemuthianum
- - - - 82.09
Entamoeba histolytica
- 204 - - -
Escherichia coli
- - - - 17.6-34
Fusarium graminearum
- - - - 75-100
Fusarium oxysporum
- - - - 48-100
Fusarium verticillioides
- - - - 100
Giardia intestinalis
- 57-57 - - -
Phytophthora infestans
- - - - 100
Phytophthora parasitica
- - - - 14.52
Rhizoctonia solani
- - - - 62-100
Sclerotinia sclerotiorum
- - - - 100-100
Thanatephorus cucumeris
- - - - 100
Trichinella spiralis
- - - - 0-98
Valsa mali
- - - - 100

Related Entries

Cross References

Resources Reference
CAS NUMBER 10605-21-7
ChEBI 3392
ChEMBL CHEMBL70971
DrugBank DB13009
FDA SRS H75J14AA89
Human Metabolome Database HMDB0031769
KEGG C10897
PubChem 25429
SureChEMBL SCHEMBL21051
ZINC ZINC000000043475
CONTENTS