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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449522
CHEMBL449522
Compound Name 2-HEPTANOL
ChEMBL Synonyms 2-Heptanol
Max Phase 0
Trade Names
Molecular Formula C7H16O

Additional synonyms for CHEMBL449522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(C)O
Standard InChI InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
Standard InChI Key CETWDUZRCINIHU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL449522

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 2.26 4 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
- - 2.21 2.21 0 8 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL449522. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CETWDUZRCINIHU-UHFFFAOYSA-N
PubChem SID: 144212834
Wikipedia 2-Heptanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449522



ACToR 543-49-7 6033-24-5 52390-72-4 6033-23-4
Brenda 104554 7989 52061 49103
ChEBI 88815
eMolecules 516525
EPA CompTox Dashboard DTXSID1047158
Human Metabolome Database HMDB0033908
IBM Patent System A27C02D9C12CFFBAE65578F8093BFA91
LipidMaps LMFA05000615
MolPort MolPort-001-759-307
Nikkaji J6.402E
NMRShiftDB 20112730
PubChem 10976
PubChem: Thomson Pharma 16019669
SureChEMBL SCHEMBL22896

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