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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL425055
CHEMBL425055
Compound Name ACIBENZOLAR-S-METHYL
ChEMBL Synonyms Acibenzolar-S-Methyl
Max Phase 0
Trade Names
Molecular Formula C8H6N2OS2

Additional synonyms for CHEMBL425055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSC(=O)c1cccc2nnsc12
Standard InChI InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H, ...
Download InChI
Standard InChI Key UELITFHSCLAHKR-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL425055

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
210.3 209.9922 2.42 2 96.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.74 2.74 2 13 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL425055. To view alerts please click here.

Compound Cross References

FRAC P - HOST PLANT DEFENCE INDUCTION
P1 - SALICYLIC ACID PATHWAY
P1P - BENZO-THIADIAZOLE BTH
P1PA - BENZO-THIADIAZOLE BTH
P1PA1 - ACIBENZOLAR-S-METHYL
ChemSpider ChemSpider:UELITFHSCLAHKR-UHFFFAOYSA-N
PubChem SID: 144211181 SID: 50113086
Wikipedia Acibenzolar-S-methyl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL425055



ACToR 135158-54-2
Brenda 163595 139474 135353 12088
ChEBI 73178
eMolecules 10440773
EPA CompTox Dashboard DTXSID1032519
FDA SRS BCW6119347
IBM Patent System 9C139211A4A06013B72AD9BBC99FDA76
Nikkaji J737.150K
PubChem 86412
PubChem: Thomson Pharma 15171917
SureChEMBL SCHEMBL50864
ZINC ZINC000005734520

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UELITFHSCLAHKR-UHFFFAOYSA-N spacer
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