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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3185961
CHEMBL3185961
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H15N

Additional synonyms for CHEMBL3185961 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCNCCC
Standard InChI InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3
Standard InChI Key WEHWNAOGRSTTBQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3185961

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
101.2 101.1204 1.4 4 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.94 1.68 -1.29 0 7 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL3185961. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WEHWNAOGRSTTBQ-UHFFFAOYSA-N
PubChem SID: 144209283

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3185961



ACToR 142-84-7
ChemicalBook CB1713802
eMolecules 490860
EPA CompTox Dashboard DTXSID2025185
FDA SRS 60P318IIRY
Mcule MCULE-6223802621
MolPort MolPort-001-791-507
Nikkaji J2.547J
NMRShiftDB 10008679
PubChem 8902
PubChem: Thomson Pharma 15066074
SureChEMBL SCHEMBL15445
ZINC ZINC000001672989

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