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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45462
CHEMBL45462
Compound Name BUTANOL
ChEMBL Synonyms Butan-2-Ol | 2-Butanol
Max Phase 0
Trade Names
Molecular Formula C4H10O

Additional synonyms for CHEMBL45462 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45462

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 0.89 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 0.49

Structural Alerts

There are no structural alerts for CHEMBL45462

Compound Cross References

ChemSpider ChemSpider:BTANRVKWQNVYAZ-UHFFFAOYSA-N
PubChem SID: 144208290 SID: 17389639
Wikipedia 2-Butanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45462



ACToR 4221-99-2 78-92-2 15892-23-6 13020-06-9
Brenda 61219 1132 4337 104793
ChEBI 35687
eMolecules 487263
EPA CompTox Dashboard DTXSID9021762
Human Metabolome Database HMDB0011469
Mcule MCULE-5005120003
MolPort MolPort-001-783-136
Nikkaji J2.832K
NMRShiftDB 10008032
PubChem 6568
PubChem: Thomson Pharma 14818054
SureChEMBL SCHEMBL1418

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