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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL88611
CHEMBL88611
Compound Name 8-CHLOROTHEOPHYLLINE
ChEMBL Synonyms 8-Chlorotheophylline
Max Phase 0
Trade Names
Molecular Formula C7H7ClN4O2

Additional synonyms for CHEMBL88611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O
Standard InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h ...
Download InChI
Standard InChI Key RYIGNEOBDRVTHA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL88611

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
214.6 214.0258 0.57 0 69.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.94 - -.27 -1.64 1 14 0.69

Structural Alerts

There are no structural alerts for CHEMBL88611

Compound Cross References

ChemSpider ChemSpider:RYIGNEOBDRVTHA-UHFFFAOYSA-N
Wikipedia 8-Chlorotheophylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL88611



ACToR 85-18-7
BindingDB 50331852
Brenda 139507 16911
ChEBI 59771
eMolecules 1122762 536414
EPA CompTox Dashboard DTXSID5043764
FDA SRS GE2UA340FM
IBM Patent System 88CA8B29E804B0D0DFD8EFE9DD4EE0D9
Mcule MCULE-4622251146
MolPort MolPort-002-507-208 MolPort-001-846-082
Nikkaji J4.911E
PDBe H33
PubChem 10661
PubChem: Thomson Pharma 16386903 15043203
SureChEMBL SCHEMBL411139
ZINC ZINC000100018165

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