ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL273459
CHEMBL273459
Compound Name 1-HEPTANOL
ChEMBL Synonyms Enanthic alcohol | Heptyl alcohol
Max Phase 0
Trade Names
Molecular Formula C7H16O

Additional synonyms for CHEMBL273459 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCO
Standard InChI InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
Standard InChI Key BBMCTIGTTCKYKF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL273459

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
116.2 116.1201 1.95 5 20.23 NEUTRAL


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
- - 2.37 2.37 0 8 0.54

Structural Alerts

There are 5 structural alerts for CHEMBL273459. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BBMCTIGTTCKYKF-UHFFFAOYSA-N
PubChem SID: 144208445 SID: 144213780
Wikipedia 1-Heptanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL273459



ACToR 53535-33-4 111-70-6
Brenda 2632 5156 16675 4545
ChEBI 43003
ChemicalBook CB0342528
eMolecules 497096
EPA CompTox Dashboard DTXSID8021937
FDA SRS 8JQ5607IO5
Human Metabolome Database HMDB0031479
IBM Patent System 118A63714A3B5953ED4CDE92EDED8260
LipidMaps LMFA05000122
Mcule MCULE-5882959353
Metabolights MTBLC43003
MolPort MolPort-001-779-717
Nikkaji J2.457K
NMRShiftDB 10008653
PDBe HE4
PubChem 8129
PubChem: Thomson Pharma 15213236
SureChEMBL SCHEMBL2077
ZINC ZINC000001666984

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