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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185808
CHEMBL3185808
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H24

Additional synonyms for CHEMBL3185808 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCCCCCCCCCC1
Standard InChI InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2
Standard InChI Key DDTBPAQBQHZRDW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185808

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
168.3 168.1878 4.68 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.33 6.33 0 12 0.49

Structural Alerts

There are no structural alerts for CHEMBL3185808

Compound Cross References

ChemSpider ChemSpider:DDTBPAQBQHZRDW-UHFFFAOYSA-N
PubChem SID: 144209932

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185808



ACToR 294-62-2
eMolecules 3715442
EPA CompTox Dashboard DTXSID9021552
FDA SRS 97CN13ZD83
IBM Patent System A3D80ADE4CD72620DFF307FB29438AF7
Mcule MCULE-7420288531
MolPort MolPort-003-910-794
Nikkaji J43.296B
NMRShiftDB 30000701
PubChem 9268
PubChem: Thomson Pharma 14992475
SureChEMBL SCHEMBL122689
ZINC ZINC000054962163

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