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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3188123
CHEMBL3188123
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H10O

Additional synonyms for CHEMBL3188123 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=CC1CCC=CC1
Standard InChI InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
Standard InChI Key DCFDVJPDXYGCOK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3188123

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
110.2 110.0732 1.54 1 17.07 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.55 1.55 0 8 0.37

Structural Alerts

There are 7 structural alerts for CHEMBL3188123. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DCFDVJPDXYGCOK-UHFFFAOYSA-N
PubChem SID: 144208257

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3188123



ACToR 100-50-5 1321-16-0
Brenda 157288
ChemicalBook CB7427712
eMolecules 532098
EPA CompTox Dashboard DTXSID1026661
IBM Patent System E84A3D323F437432ED4E68AC5983EC10
Mcule MCULE-4752119585
MolPort MolPort-001-791-806
Nikkaji J24.543G
NMRShiftDB 20055472
PubChem 7508
PubChem: Thomson Pharma 15237751
SureChEMBL SCHEMBL42869

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