TBU

TERTIARY-BUTYL ALCOHOL

Created: 1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count15
Chiral Atom Count0
Bond Count14
Aromatic Bond Count0
2D diagram of TBU
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Chemical Component Summary

NameTERTIARY-BUTYL ALCOHOL
Synonyms2-METHYL-2-PROPANOL
Systematic Name (OpenEye OEToolkits)2-methylpropan-2-ol
FormulaC4 H10 O
Molecular Weight74.122
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02OC(C)(C)C
SMILESCACTVS3.352CC(C)(C)O
SMILESOpenEye OEToolkits1.7.0CC(C)(C)O
Canonical SMILESCACTVS3.352 CC(C)(C)O
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)O
InChIInChI1.03 InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKeyInChI1.03 DKGAVHZHDRPRBM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03900 
Nametert-butanol
Groups experimental
Synonyms
  • 1,1-dimethylethanol
  • trimethylmethanol
  • t-Butyl alcohol
  • t-Butylalkohol
  • tertiary-butyl alcohol
Categories
  • Alcohols
  • Butanols
  • Fatty Alcohols
  • Lipids
CAS number75-65-0

Drug Targets

NameTarget SequencePharmacological ActionActions
Ribonuclease pancreaticMALEKSLVRLLLLVLILLVLGWVQPSLGKESRAKKFQRQHMDSDSSPSSS...unknown
Triosephosphate isomeraseMAEDGEEAEFHFAALYISGQWPRLRADTDLQRLGSSAMAPSRKFFVGGNW...unknown
Methionine aminopeptidase 2MAGVEEVAASGSHLNGDLDPDDREEGAASTAEEAAKKKRRKKKKSKGPSA...unknown
Biphenyl-2,3-diol 1,2-dioxygenaseMSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRI...unknown
CalmodulinMADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQ...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 6386
ChEMBL CHEMBL16502
ChEBI CHEBI:45895
CCDC/CSD QORJEN, JAXHEY, BANMOT01, MODBAL, OPUQIA, MICJEP, HIYZIA, HIVDOG, BANMOT, DEBRAG, GORXOA, KUZJEW, KOTNUE, JEHNUG, LEBKEI, DEBRIO, QORJIR, KOTMOX, CAVMAO, JAQYUV, QOQVUO, MATJIA, JIFWIF, QOQWEZ, DUBFIS, QAYWUJ, QEVPEP, CEDYUI, LUJHOQ, QEVPEP01, GAGPEN
COD 2100563, 2100564, 2100565, 2100566, 2100567, 2100568