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ChEMBL Statistics
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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

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

Structural Alerts

There are no structural alerts for CHEMBL442915

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
EPA CompTox Dashboard DTXSID3026645
FDA SRS 1G1C8T1N7Q
Human Metabolome Database HMDB05805
IBM Patent System 8339BF91C090F937C7CA72D8FCE8A624
KEGG Ligand C06575
LipidMaps LMPR0102090014
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
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