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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269630
CHEMBL269630
Compound Name ISOBUTANOL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10O

Additional synonyms for CHEMBL269630 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CO
Standard InChI InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Standard InChI Key ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269630

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
74.1 74.0732 0.63 1 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
- - .68 .68 0 5 0.48

Structural Alerts

There are no structural alerts for CHEMBL269630

Compound Cross References

ChemSpider ChemSpider:ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
PubChem SID: 144208412 SID: 17389641
Wikipedia Isobutanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269630



ACToR 78-83-1
Brenda 3345 106340 61312 5472 19942 15504 214516
ChEBI 46645
ChemicalBook CB3158955
eMolecules 483537
EPA CompTox Dashboard DTXSID0021759
FDA SRS 56F9Z98TEM
Human Metabolome Database HMDB0006006
KEGG Ligand C14710
LipidMaps LMFA05000100
Mcule MCULE-6294327194
Metabolights MTBLC46645
MolPort MolPort-001-785-833
Nikkaji J2.831B
NMRShiftDB 10016628
PubChem 6560
PubChem: Thomson Pharma 15066040
SureChEMBL SCHEMBL969
ZINC ZINC000001687155

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