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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187491
CHEMBL3187491
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H13Br

Additional synonyms for CHEMBL3187491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCBr
Standard InChI InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
Standard InChI Key MNDIARAMWBIKFW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187491

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
165.1 164.0201 2.96 4 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
- - 3.85 3.85 0 7 0.44

Structural Alerts

There are 11 structural alerts for CHEMBL3187491. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNDIARAMWBIKFW-UHFFFAOYSA-N
PubChem SID: 144209917

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187491



ACToR 25495-91-4 111-25-1
Brenda 7617 170474
ChemicalBook CB4447030
eMolecules 485285
EPA CompTox Dashboard DTXSID4021929
FDA SRS WVA0FAX7GA
IBM Patent System DA84005BE133489EA27D39C782823881
Mcule MCULE-6022503394
MolPort MolPort-001-783-750
Nikkaji J1.986K
NMRShiftDB 20096900
PubChem 8101
PubChem: Thomson Pharma 14772497
SureChEMBL SCHEMBL33363
ZINC ZINC000001696693

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