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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501351
CHEMBL501351
Compound Name BETA-PINENE
ChEMBL Synonyms Beta-Pinene
Max Phase 0
Trade Names
Molecular Formula C10H16

Additional synonyms for CHEMBL501351 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C2CCC(=C)C1C2
Standard InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H ...
Download InChI
Standard InChI Key WTARULDDTDQWMU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL501351

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
136.2 136.1252 2.93 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
- - 4.24 4.24 0 10 0.45

Structural Alerts

There are 2 structural alerts for CHEMBL501351. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WTARULDDTDQWMU-UHFFFAOYSA-N
PubChem SID: 144207227
Wikipedia Beta-Pinene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501351



ACToR 127-91-3 211108-08-6 12002-07-2 18172-67-3
ChEBI 50025
eMolecules 3716369
EPA CompTox Dashboard DTXSID7027049
Human Metabolome Database HMDB36560
IBM Patent System AEFCBE00602DA1D30712BEFBF548FB86 5EBA320C95583FE322936DC5ABB41D76
KEGG Ligand C09882
Metabolights MTBLC50025
MolPort MolPort-004-956-468
Nikkaji J2.017F
PubChem 14896
SureChEMBL SCHEMBL13300

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