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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3184961
CHEMBL3184961
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H18O2

Additional synonyms for CHEMBL3184961 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(O)C(C)(C)CO
Standard InChI InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
Standard InChI Key JCTXKRPTIMZBJT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3184961

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
146.2 146.1307 1.02 3 40.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .89 .89 0 10 0.62

Structural Alerts

There are no structural alerts for CHEMBL3184961

Compound Cross References

ChemSpider ChemSpider:JCTXKRPTIMZBJT-UHFFFAOYSA-N
PubChem SID: 144207641

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3184961



ACToR 127894-68-2 144-19-4
ChemicalBook CB4711551
eMolecules 497836
EPA CompTox Dashboard DTXSID8027113
IBM Patent System D3866D0C8474AF97E5BED2088DE32192
Mcule MCULE-8458650598
MolPort MolPort-000-255-072
Nikkaji J12.976C
NMRShiftDB 20096528
PubChem 8946
PubChem: Thomson Pharma 15170854
SureChEMBL SCHEMBL19645

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