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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

Structural Alerts

There are no structural alerts for CHEMBL88611

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

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
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 ZINC05124023

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