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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797267
CHEMBL1797267
Compound Name
ChEMBL Synonyms 2-Methylhexane
Max Phase 0
Trade Names
Molecular Formula C7H16

Additional synonyms for CHEMBL1797267 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(C)C
Standard InChI InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
Standard InChI Key GXDHCNNESPLIKD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797267

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
100.2 100.1252 2.83 3 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
- - 4.12 4.12 0 7 0.51

Structural Alerts

There are no structural alerts for CHEMBL1797267

Compound Cross References

ChemSpider ChemSpider:GXDHCNNESPLIKD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797267



ACToR 31394-54-4 591-76-4
eMolecules 528974
EPA CompTox Dashboard DTXSID5052256
FDA SRS YI4679P2SP
IBM Patent System 6FA583981567644EECC4CF2F59E28CE7
Nikkaji J43.564C
PubChem 11582
PubChem: Thomson Pharma 15170458
SureChEMBL SCHEMBL38853
ZINC ZINC000001615319

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