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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16502
CHEMBL16502
Compound Name TERT-BUTANOL
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H10O

Additional synonyms for CHEMBL16502 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)O
Standard InChI InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
Standard InChI Key DKGAVHZHDRPRBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16502

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 0.78 0 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
- - .58 .58 0 5 0.45

Structural Alerts

There are no structural alerts for CHEMBL16502

Compound Cross References

ChemSpider ChemSpider:DKGAVHZHDRPRBM-UHFFFAOYSA-N
Wikipedia Tert-Butyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16502



ACToR 75-65-0
Brenda 174398 2231 109638 10488 21897 35077 91116 16430
ChEBI 45895
ChemicalBook CB5206388
DrugBank DB03900
eMolecules 487286
EPA CompTox Dashboard DTXSID8020204
FDA SRS MD83SFE959
Human Metabolome Database HMDB0031456
IBM Patent System FB50D7CC6D15455FAAA130999A9E56ED
Mcule MCULE-2451492095
Metabolights MTBLC45895
MolPort MolPort-001-783-135
Nikkaji J1.459A
NMRShiftDB 8112
PDBe TBU
PubChem 6386
PubChem: Thomson Pharma 15146291
Rhea 45895
SureChEMBL SCHEMBL282
ZINC ZINC000001680021

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