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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183495
CHEMBL3183495
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H14O

Additional synonyms for CHEMBL3183495 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(C=O)C(C)(C)CC=C1
Standard InChI InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H ...
Download InChI
Standard InChI Key SGAWOGXMMPSZPB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3183495

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
150.2 150.1045 2.49 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
- - 2.83 2.83 0 11 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL3183495. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SGAWOGXMMPSZPB-UHFFFAOYSA-N
PubChem SID: 144209921

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183495



ACToR 116-26-7
CarotenoidDB CA01065
ChEBI 53169
eMolecules 485275
EPA CompTox Dashboard DTXSID7049398
FDA SRS 4393FR07EA
Human Metabolome Database HMDB0036061
IBM Patent System FD2B8511F396E9E4836FFCAFCA849D86
KEGG Ligand C17062
MolPort MolPort-003-960-107
Nikkaji J5.278G
NMRShiftDB 20053273
PubChem 61041
PubChem: Thomson Pharma 15146851
SureChEMBL SCHEMBL23561
ZINC ZINC000001851022

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