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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL134658
CHEMBL134658
Compound Name HEPTANE
ChEMBL Synonyms Heptane | N-Heptane
Max Phase 0
Trade Names
Molecular Formula C7H16

Additional synonyms for CHEMBL134658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCC
Standard InChI InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
Standard InChI Key IMNFDUFMRHMDMM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL134658

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 3.56 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
- - 4.27 4.27 0 7 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL134658. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMNFDUFMRHMDMM-UHFFFAOYSA-N
PubChem SID: 144208411
Wikipedia Heptane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL134658



ACToR 68920-06-9 142-82-5 69430-33-7
Brenda 17952 10666
ChEBI 43098
eMolecules 477301
EPA CompTox Dashboard DTXSID6024127
FDA SRS 456148SDMJ
Human Metabolome Database HMDB0031447
LipidMaps LMFA11000575
Mcule MCULE-5817084747
Metabolights MTBLC43098
Nikkaji J3.192.067A J2.027C
NMRShiftDB 10006101
PDBe HP6
PubChem 8900
PubChem: Thomson Pharma 14842830
SureChEMBL SCHEMBL699
ZINC ZINC000001691363

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