ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442915
CHEMBL442915
Compound Name P-CYMENE
ChEMBL Synonyms Para-Cymene
Max Phase 0
Trade Names
Molecular Formula C10H14

Additional synonyms for CHEMBL442915 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccc(C)cc1
Standard InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Standard InChI Key HFPZCAJZSCWRBC-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL442915

Alternate Forms of Compound in ChEMBL


CHEMBL442915

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
134.2 134.1096 3.51 1 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
- - 4.01 4.01 1 10 0.55

Compound Cross References

ChemSpider ChemSpider:HFPZCAJZSCWRBC-UHFFFAOYSA-N
PubChem SID: 144209130
Wikipedia Cymene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442915



ACToR 25155-15-1 99-87-6 4939-75-7
ChEBI 28768
eMolecules 495775
FDA SRS 1G1C8T1N7Q
Human Metabolome Database HMDB05805
IBM Patent System 8339BF91C090F937C7CA72D8FCE8A624
KEGG Ligand C06575
Mcule MCULE-1794861612
MolPort MolPort-003-929-568
Nikkaji J11.621A
NMRShiftDB 10008802
PDBe MML
PubChem 7463
PubChem: Thomson Pharma 14793787
SureChEMBL SCHEMBL1143
ZINC ZINC00968246

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