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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697694
CHEMBL1697694
Compound Name AFLATOXIN
ChEMBL Synonyms Aflatoxin B1
Max Phase 0
Trade Names
Molecular Formula C17H12O6

Additional synonyms for CHEMBL1697694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2O[C@H]3OC=C[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
Standard InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13 ...
Download InChI
Standard InChI Key OQIQSTLJSLGHID-WNWIJWBNSA-N

Sources

  • DrugMatrix
  • Open TG-GATEs
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1697694

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
312.3 312.0634 2.28 1 74.97 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.04 2.04 2 23 0.75

Structural Alerts

There are 8 structural alerts for CHEMBL1697694. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OQIQSTLJSLGHID-WNWIJWBNSA-N
Wikipedia Aflatoxin Aflatoxin_B1

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697694



ACToR 37337-38-5
Atlas aflatoxin B1
BindingDB 120261
ChEBI 2504
eMolecules 29371273 476038
EPA CompTox Dashboard DTXSID00873175 DTXSID9020035
FDA SRS 9N2N2Y55MH
Metabolights MTBLC2504
MolPort MolPort-003-930-531
Nikkaji J5.139J
PDBe AFT
PubChem 186907
PubChem: Thomson Pharma 16098354 16951852
Recon aflatoxin
Rhea 2504
SureChEMBL SCHEMBL126480
ZINC ZINC000000402671

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