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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL351487
CHEMBL351487
Compound Name 2-NITROFLUORENE
ChEMBL Synonyms 2-Nitrofluorene
Max Phase 0
Trade Names
Molecular Formula C13H9NO2

Additional synonyms for CHEMBL351487 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc2c(Cc3ccccc23)c1
Standard InChI InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12 ...
Download InChI
Standard InChI Key XFOHWECQTFIEIX-UHFFFAOYSA-N

Sources

  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL351487

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
211.2 211.0633 3.39 1 45.82 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.98 3.98 2 16 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL351487. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFOHWECQTFIEIX-UHFFFAOYSA-N
PubChem SID: 144208963 SID: 144213087 SID: 26757640
Wikipedia 2-Nitrofluorene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL351487



ACToR 607-57-8
ChEBI 1224
eMolecules 592514
EPA CompTox Dashboard DTXSID2020971
FDA SRS 191LL4U4GZ
IBM Patent System F485092CBEC9EB6D8786BA5D8C47ED30
KEGG Ligand C10923
LINCS LSM-37230
Mcule MCULE-3008908721
MolPort MolPort-001-779-995
NMRShiftDB 20112707
PubChem 11831
PubChem: Thomson Pharma 16179893
SureChEMBL SCHEMBL644332
ZINC ZINC000000063322

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