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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1312
CHEMBL1312
Compound Name REVERSETRIIODOTHYRONINE
ChEMBL Synonyms Reversetriiodothyronine (rt3, inactive)
Max Phase 0
Trade Names
Molecular Formula C15H12I3NO4

Additional synonyms for CHEMBL1312 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O
Standard InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23- ...
Download InChI
Standard InChI Key HZCBWYNLGPIQRK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1312

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
651 650.7901 3.95 5 92.78 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.17 8.67 3.95 1.02 2 23 0.43

Structural Alerts

There are 6 structural alerts for CHEMBL1312. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HZCBWYNLGPIQRK-UHFFFAOYSA-N
PubChem SID: 50125932

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1312



ChEBI 28774
eMolecules 36754889
EPA CompTox Dashboard DTXSID00274724
Guide to Pharmacology 2636
Human Metabolome Database HMDB0060074
IBM Patent System DC99F8146529DB8EFCFE860B8BA5FDFC
Metabolights MTBLC28774
Nikkaji J1.766.494H
PubChem 22069 58185739
PubChem: Thomson Pharma 15385647
Recon HC02187
SureChEMBL SCHEMBL429433

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