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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1873440
CHEMBL1873440
Compound Name MESOTRIONE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13NO7S

Additional synonyms for CHEMBL1873440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]
Standard InChI InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(1 ...
Download InChI
Standard InChI Key KPUREKXXPHOJQT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1873440

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
339.3 339.0413 1.12 4 128.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.98 - -.99 -3.48 1 23 0.35

Structural Alerts

There are 7 structural alerts for CHEMBL1873440. To view alerts please click here.

Compound Cross References

HRAC F2 - BLEACHING: INHIBITION OF 4-HYDROXYPHENYL-PYRUVATE-DIOXYGENASE (4-HPPD)
F21 - TRIKETONE
F211 - MESOTRIONE
ChemSpider ChemSpider:KPUREKXXPHOJQT-UHFFFAOYSA-N
PubChem SID: 124892594 SID: 144214011 SID: 26757252

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1873440



ACToR 104206-82-8
Brenda 126073
ChEBI 38321
ChemicalBook CB3462579
eMolecules 499049
EPA CompTox Dashboard DTXSID7032424
FDA SRS 48TR68G21T
IBM Patent System A5B8BB4D54295F27718DF009E12D56F3
MolPort MolPort-003-930-448
PubChem 175967
PubChem: Thomson Pharma 15249532
SureChEMBL SCHEMBL22116
ZINC ZINC000100004047

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