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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL329673
CHEMBL329673
Compound Name
ChEMBL Synonyms 7,12-Dimethyl-Benzo[A]Anthracene
Max Phase 0
Trade Names
Molecular Formula C20H16

Additional synonyms for CHEMBL329673 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c2ccccc2c(C)c3c1ccc4ccccc34
Standard InChI InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-1 ...
Download InChI
Standard InChI Key ARSRBNBHOADGJU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL329673

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
256.3 256.1252 5.53 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
- - 6.66 6.66 4 20 0.29

Structural Alerts

There are 10 structural alerts for CHEMBL329673. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ARSRBNBHOADGJU-UHFFFAOYSA-N
PubChem SID: 144209003 SID: 144210818 SID: 17389910 SID: 26753037 SID: 57260114 SID: 85148740
Wikipedia 7,12-Dimethylbenz(a)anthracene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL329673



ACToR 56-56-4 57-97-6
Brenda 105247 23277
ChEBI 254496
eMolecules 502037
EPA CompTox Dashboard DTXSID1020510
FDA SRS F05B6S0395
Human Metabolome Database HMDB0062429
IBM Patent System BA8772CC1A3DA88E0FB83BBA2B86FF08
KEGG Ligand C19488
LINCS LSM-37159
Mcule MCULE-2387982829
MolPort MolPort-001-789-814
Nikkaji J1.919D
PubChem 6001
PubChem: Thomson Pharma 15268737
SureChEMBL SCHEMBL99213
ZINC ZINC000001600920

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