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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797281
CHEMBL1797281
Compound Name
ChEMBL Synonyms 1,3,5-Trimethylbenzene
Max Phase 0
Trade Names
Molecular Formula C9H12

Additional synonyms for CHEMBL1797281 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)cc(C)c1
Standard InChI InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3
Standard InChI Key AUHZEENZYGFFBQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797281

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 2.61 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
- - 3.83 3.83 1 9 0.49

Structural Alerts

There are no structural alerts for CHEMBL1797281

Compound Cross References

ChemSpider ChemSpider:AUHZEENZYGFFBQ-UHFFFAOYSA-N
PubChem SID: 144208650

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797281



ACToR 108-67-8 25551-13-7
ChEBI 34833
ChemicalBook CB5852758
eMolecules 508399
EPA CompTox Dashboard DTXSID6026797
FDA SRS 887L18KQ6X
Human Metabolome Database HMDB0041924
IBM Patent System 422513E9E9DBDA9938955308D12134AC
KEGG Ligand C14508
Mcule MCULE-4050779572
MolPort MolPort-001-757-274
Nikkaji J2.424D
NMRShiftDB 10008611
PubChem 7947
PubChem: Thomson Pharma 14867228
SureChEMBL SCHEMBL26115
ZINC ZINC000001699890

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