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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL24983
CHEMBL24983
Compound Name
ChEMBL Synonyms 3,4-Dichloroisocoumarin
Max Phase 0
Trade Names
Molecular Formula C9H4Cl2O2

Additional synonyms for CHEMBL24983 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC1=C(Cl)c2ccccc2C(=O)O1
Standard InChI InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
Standard InChI Key SUGXUUGGLDCZKB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL24983

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
215 213.9588 2.76 0 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.15 4.15 1 13 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL24983. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUGXUUGGLDCZKB-UHFFFAOYSA-N
PubChem SID: 11111099 SID: 26753564 SID: 50106222 SID: 57264275 SID: 85231012 SID: 90341353

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL24983



ACToR 51050-59-0
BindingDB 50199883
Brenda 46009 8635 129774 114895 1040
ChEBI 109540
DrugBank DB04459
eMolecules 500648
EPA CompTox Dashboard DTXSID70199056
IBM Patent System 3C9AE55844D86A0AC86F0EA62CE83600
LINCS LSM-20945
MolPort MolPort-003-930-823
Nikkaji J425.303E
PDBe DIC
PubChem 1609
PubChem: Thomson Pharma 14797813
SureChEMBL SCHEMBL106901
ZINC ZINC000000388510

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