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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1222498
CHEMBL1222498
Compound Name PROPANIL
ChEMBL Synonyms Propanil
Max Phase 0
Trade Names
Molecular Formula C9H9Cl2NO

Additional synonyms for CHEMBL1222498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)Nc1ccc(Cl)c(Cl)c1
Standard InChI InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H ...
Download InChI
Standard InChI Key LFULEKSKNZEWOE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1222498

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
218.1 217.0061 3.34 2 29.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.58 - 3.37 3.37 1 13 0.81

Structural Alerts

There are no structural alerts for CHEMBL1222498

Compound Cross References

HRAC C2 - INHIBITION OF PHOTOSYNTHESIS AT PHOTOSYSTEM II
C22 - AMIDE
C221 - PROPANIL
ChemSpider ChemSpider:LFULEKSKNZEWOE-UHFFFAOYSA-N
PubChem SID: 144208972 SID: 144211165 SID: 26747717 SID: 26753691 SID: 93576723
Wikipedia Propanil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1222498



ACToR 709-98-8 110343-36-7
Brenda 4932 42220 42221 30884 104726
ChEBI 34936
ChemicalBook CB0760935
eMolecules 510151
EPA CompTox Dashboard DTXSID8022111
FDA SRS F57I4G0520
IBM Patent System 3602492B7C7DF2A710E6D843C0882B8E
KEGG Ligand C14229
LINCS LSM-19981
Mcule MCULE-7996228609
MolPort MolPort-002-085-009
Nikkaji J4.405I
NMRShiftDB 20208661
PubChem 4933
PubChem: Thomson Pharma 15195880
SureChEMBL SCHEMBL26871
ZINC ZINC000000362579

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