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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL31970
CHEMBL31970
Compound Name TRIFLURALIN
ChEMBL Synonyms Trifuraline | Trifluralin
Max Phase 0
Trade Names
Molecular Formula C13H16F3N3O4

Additional synonyms for CHEMBL31970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Standard InChI InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13( ...
Download InChI
Standard InChI Key ZSDSQXJSNMTJDA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL31970

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
335.3 335.1093 4.47 8 94.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.56 4.56 1 23 0.52

Structural Alerts

There are 8 structural alerts for CHEMBL31970. To view alerts please click here.

Compound Cross References

HRAC K1 - MICROTUBULE ASSEMBLY INHIBITION
K11 - DINITROANILINE
K117 - TRIFLURALIN
ChemSpider ChemSpider:ZSDSQXJSNMTJDA-UHFFFAOYSA-N
PubChem SID: 144208550 SID: 144211235 SID: 17388681 SID: 26747330 SID: 26752965
Wikipedia Trifluralin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL31970



ACToR 1582-09-8 71281-30-6
BindingDB 50099945
Brenda 125639
ChEBI 35027
eMolecules 497146
EPA CompTox Dashboard DTXSID4021395
FDA SRS C8BX46QL7K
IBM Patent System 9E52177C5F18DDED194B3B7494D5A65B
KEGG Ligand C14343
Mcule MCULE-3549367398
MolPort MolPort-000-698-870
PubChem 5569
PubChem: Thomson Pharma 14875437
SureChEMBL SCHEMBL21994
ZINC ZINC000003873953

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