NAV

t-Butylhydroquinone

Identification

Generic Name
t-Butylhydroquinone
DrugBank Accession Number
DB07726
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 166.217
Monoisotopic: 166.099379692
Chemical Formula
C10H14O2
Synonyms
  • 2-(1,1-Dimethylethyl)-1,4-benzenediol
  • 2-t-Butyl-1,4-benzenediol
  • 2-t-Butylhydroquinone
  • 2-tert-Butyl-1,4-benzenediol
  • 2-tert-Butyl(1,4)hydroquinone
  • 2-tert-butylhydroquinone
  • 2-Tertiary-butylhydroquinone
  • Mono-tert-butylhydroquinone
  • Mono-tertiarybutylhydroquinone
  • MTBHQ
  • t-Butyl hydroquinone
  • t-Butylhydroquinone
  • TBHQ
  • tert-Butyl-1,4-benzenediol
  • tert-Butylhydroquinone
  • tertiary-Butylhydroquinone
External IDs
  • E-319
  • E319
  • INS NO.319
  • INS-319
  • NSC-4972
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHemagglutininNot AvailableInfluenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)
UHemagglutininNot AvailableInfluenza A virus (strain A/Aichi/2/1968 H3N2)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylpropanes
Direct Parent
Phenylpropanes
Alternative Parents
Hydroquinones / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Hydrocarbon derivative / Hydroquinone / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroquinones (CHEBI:78886)
Affected organisms
Not Available

Chemical Identifiers

UNII
C12674942B
CAS number
1948-33-0
InChI Key
BGNXCDMCOKJUMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
IUPAC Name
2-tert-butylbenzene-1,4-diol
SMILES
CC(C)(C)C1=C(O)C=CC(O)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0032062
PubChem Compound
16043
PubChem Substance
99444197
ChemSpider
15235
BindingDB
50065387
RxNav
1362739
ChEBI
78886
ChEMBL
CHEMBL242080
ZINC
ZINC000000388085
PDBe Ligand
EYK
Wikipedia
Tert-Butylhydroquinone
PDB Entries
3eyk / 3eym

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.75 mg/mLALOGPS
logP2.61ALOGPS
logP2.91Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.94Chemaxon
pKa (Strongest Basic)-5.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity48.69 m3·mol-1Chemaxon
Polarizability18.38 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9939
Blood Brain Barrier+0.7813
Caco-2 permeable+0.8959
P-glycoprotein substrateNon-substrate0.6116
P-glycoprotein inhibitor INon-inhibitor0.9294
P-glycoprotein inhibitor IINon-inhibitor0.9743
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.7721
CYP450 2D6 substrateNon-substrate0.5661
CYP450 3A4 substrateSubstrate0.5162
CYP450 1A2 substrateInhibitor0.6786
CYP450 2C9 inhibitorNon-inhibitor0.8403
CYP450 2D6 inhibitorNon-inhibitor0.9232
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6222
Ames testNon AMES toxic0.9609
CarcinogenicityNon-carcinogens0.6888
BiodegradationNot ready biodegradable0.9522
Rat acute toxicity1.8796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9575
hERG inhibition (predictor II)Non-inhibitor0.9131
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-2900000000-f1c81ea618f29937b9db
Mass Spectrum (Electron Ionization)MSsplash10-0fk9-3900000000-b2a502fc1214548205d4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-9400000000-9b6fbf9e4d1206a5b0b4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-f9d98204fd3b9f8825e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0536-9300000000-7776a9bec0809a48fbce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-8900000000-3a9297c63fd95f537c1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053s-9800000000-311e739c588845b290a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-8900000000-40861c468716aa3397bb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-139.8298885
predicted
DarkChem Lite v0.1.0
[M-H]-139.8863885
predicted
DarkChem Lite v0.1.0
[M-H]-139.9052885
predicted
DarkChem Lite v0.1.0
[M-H]-139.9994885
predicted
DarkChem Lite v0.1.0
[M-H]-137.33403
predicted
DeepCCS 1.0 (2019)
[M+H]+141.7212885
predicted
DarkChem Lite v0.1.0
[M+H]+142.6312885
predicted
DarkChem Lite v0.1.0
[M+H]+142.5809885
predicted
DarkChem Lite v0.1.0
[M+H]+141.2635885
predicted
DarkChem Lite v0.1.0
[M+H]+139.75537
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.4557885
predicted
DarkChem Lite v0.1.0
[M+Na]+140.5474885
predicted
DarkChem Lite v0.1.0
[M+Na]+140.5984885
predicted
DarkChem Lite v0.1.0
[M+Na]+140.6763885
predicted
DarkChem Lite v0.1.0
[M+Na]+148.53238
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Hemagglutinin
Kind
Protein
Organism
Influenza A virus (strain A/Mallard/Astrakhan/244/1982 H14N6)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Binds to sialic acid-containing receptors on the cell surface, bringing about the attachment of the virus particle to the cell. This attachment induces virion internalization of about two third of ...
Gene Name
HA
Uniprot ID
P26137
Uniprot Name
Hemagglutinin
Molecular Weight
62590.12 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Hemagglutinin
Kind
Protein
Organism
Influenza A virus (strain A/Aichi/2/1968 H3N2)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Binds to sialic acid-containing receptors on the cell surface, bringing about the attachment of the virus particle to the cell. This attachment induces virion internalization of about two third of ...
Gene Name
HA
Uniprot ID
P03437
Uniprot Name
Hemagglutinin
Molecular Weight
63415.315 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:25 / Updated at June 12, 2020 16:52