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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797279
CHEMBL1797279
Compound Name
ChEMBL Synonyms 1,2,3-Trimethylbenzene
Max Phase 0
Trade Names
Molecular Formula C9H12

Additional synonyms for CHEMBL1797279 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(C)c1C
Standard InChI InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3
Standard InChI Key FYGHSUNMUKGBRK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797279

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
- - 3.64 3.64 1 9 0.49

Structural Alerts

There are no structural alerts for CHEMBL1797279

Compound Cross References

ChemSpider ChemSpider:FYGHSUNMUKGBRK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797279



ACToR 526-73-8
ChEBI 34037
eMolecules 510596
EPA CompTox Dashboard DTXSID8047769
FDA SRS ZK4R7UPH6R
Human Metabolome Database HMDB0059901
IBM Patent System 29C4A7D5B2B60F33059411151A292B38
KEGG Ligand C14518
Mcule MCULE-1130443786
Metabolights MTBLC34037
MolPort MolPort-001-781-731
Nikkaji J1.582B
NMRShiftDB 10016547
PubChem 10686
PubChem: Thomson Pharma 15194414
SureChEMBL SCHEMBL20183944 SCHEMBL40704
ZINC ZINC000001680739

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