ChEMBL logo

ChEMBL
Wellcome Trust Logo
spacer
ChEMBL Statistics
  Loading Statistics...
ChEMBL Blog
spacer
Check out our New Interface (Beta) . Learn More .
EBI Databases Small Molecules ChEMBL Database CHEMBL286062

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL286062
CHEMBL286062
Compound Name
ChEMBL Synonyms N-Propylbenzene | Propyl-Benzene
Max Phase 0
Trade Names
Molecular Formula C9H12

Additional synonyms for CHEMBL286062 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1ccccc1
Standard InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
Standard InChI Key ODLMAHJVESYWTB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL286062

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
120.2 120.0939 2.64 2 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
- - 3.74 3.74 1 9 0.56

Structural Alerts

There are no structural alerts for CHEMBL286062

Compound Cross References

ChemSpider ChemSpider:ODLMAHJVESYWTB-UHFFFAOYSA-N
PubChem SID: 144210884

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL286062



ACToR 103-65-1 70693-06-0 77772-42-0
BindingDB 50167945
Brenda 49281 74843 11152
ChEBI 42630
eMolecules 512454
EPA CompTox Dashboard DTXSID3042219
FDA SRS 0WR86ZHG2Z
Human Metabolome Database HMDB0059877
IBM Patent System F3FC79D293327DD3EDD4FE74192C4A68
Mcule MCULE-1436126757
MolPort MolPort-019-372-847
Nikkaji J5.516F
NMRShiftDB 10009107
PDBe 3H0
PubChem 7668
PubChem: Thomson Pharma 14891473
SureChEMBL SCHEMBL40575
ZINC ZINC000001747837

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