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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

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 0.57 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
ChEBI 45895
DrugBank DB03900
eMolecules 487286
EPA CompTox Dashboard DTXSID8020204
FDA SRS MD83SFE959
Human Metabolome Database HMDB31456
IBM Patent System FB50D7CC6D15455FAAA130999A9E56ED
Mcule MCULE-2451492095
MolPort MolPort-001-783-135
Nikkaji J1.459A
NMRShiftDB 8112
PDBe TBU
PubChem 6386
PubChem: Thomson Pharma 15146291
SureChEMBL SCHEMBL282
ZINC ZINC01680021

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