ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1873684
CHEMBL1873684
Compound Name
ChEMBL Synonyms 1,2-Benzanthracene
Max Phase 0
Trade Names
Molecular Formula C18H12

Additional synonyms for CHEMBL1873684 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2cc3c(ccc4ccccc34)cc2c1
Standard InChI InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3- ...
Download InChI
Standard InChI Key DXBHBZVCASKNBY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1873684

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
228.3 228.0939 5.15 0 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 0 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.73 5.73 4 18 0.29

Structural Alerts

There are 10 structural alerts for CHEMBL1873684. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DXBHBZVCASKNBY-UHFFFAOYSA-N
PubChem SID: 144209258 SID: 144210817 SID: 26757659

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1873684



ACToR 56-55-3
Brenda 125451 56767
ChEBI 51348
ChemicalBook CB6690674
eMolecules 479477
EPA CompTox Dashboard DTXSID5023902
FDA SRS C5PLF6152K
IBM Patent System 40422DF858F793108A9707C7E6E0F3C8
KEGG Ligand C14317
Mcule MCULE-7567845260
MolPort MolPort-001-785-819
Nikkaji J2.320E
PubChem 5954
PubChem: Thomson Pharma 14970071
SureChEMBL SCHEMBL55324
ZINC ZINC000001661474

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