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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46730
CHEMBL46730
Compound Name PHENANTHRENE
ChEMBL Synonyms Phenanthrene
Max Phase 0
Trade Names
Molecular Formula C14H10

Additional synonyms for CHEMBL46730 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2c(c1)ccc3ccccc23
Standard InChI InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1 ...
Download InChI
Standard InChI Key YNPNZTXNASCQKK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL46730

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
178.2 178.0783 3.99 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.54 4.54 3 14 0.46

Structural Alerts

There are 5 structural alerts for CHEMBL46730. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YNPNZTXNASCQKK-UHFFFAOYSA-N
PubChem SID: 144208836 SID: 144210890 SID: 17388787 SID: 26752927 SID: 85272564

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46730



ACToR 85-01-8
BindingDB 50159266
Brenda 4940
ChEBI 28851
ChemicalBook CB8854465
eMolecules 492842
EPA CompTox Dashboard DTXSID6024254
FDA SRS 448J8E5BST
IBM Patent System E1FA2E1C5BD23F4A11B7608D82EAF570
KEGG Ligand C11422
Mcule MCULE-8033936622
Metabolights MTBLC28851
MolPort MolPort-001-770-271
Nikkaji J3.885G
NMRShiftDB 10016515
PDBe PEY
PubChem 995
PubChem: Thomson Pharma 15339874
SureChEMBL SCHEMBL7643
ZINC ZINC000000967819

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