ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186932
CHEMBL3186932
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H16O2

Additional synonyms for CHEMBL3186932 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C(O)C(C)(C)C1O
Standard InChI InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
Standard InChI Key FQXGHZNSUOHCLO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186932

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
144.2 144.115 0.77 0 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
- - 1.01 1.01 0 10 0.53

Structural Alerts

There are no structural alerts for CHEMBL3186932

Compound Cross References

ChemSpider ChemSpider:FQXGHZNSUOHCLO-UHFFFAOYSA-N
PubChem SID: 144211931

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186932



ACToR 3010-96-6
ChemicalBook CB9472594
eMolecules 480631
EPA CompTox Dashboard DTXSID9044908
IBM Patent System A155DC3ECCC1FCE1ABBC5F32E47CA42B
MolPort MolPort-000-860-891
Nikkaji J205.311J
NMRShiftDB 20200292
PubChem 76382
PubChem: Thomson Pharma 15219140
SureChEMBL SCHEMBL45446
ZINC ZINC000000388207

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