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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1612004
CHEMBL1612004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9NO

Additional synonyms for CHEMBL1612004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N
Standard InChI InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
Standard InChI Key VMPITZXILSNTON-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1612004

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
123.2 123.0684 1.07 1 35.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.54 1.3 1.3 1 9 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL1612004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VMPITZXILSNTON-UHFFFAOYSA-N
PubChem SID: 144208658 SID: 144210373 SID: 17388841

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1612004



ACToR 90-04-0 29191-52-4
Brenda 13353
ChEBI 82288
eMolecules 477916
EPA CompTox Dashboard DTXSID5023877
FDA SRS NUX042F201
IBM Patent System 1FB0EFD34BBE185130E4F91A7C7FD065
KEGG Ligand C19191
Mcule MCULE-3688072774
MolPort MolPort-000-871-538
Nikkaji J3.551C
NMRShiftDB 10008621
PubChem 7000
PubChem: Thomson Pharma 14747591
SureChEMBL SCHEMBL14598
ZINC ZINC000000404293

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