2,2-bis(4-hydroxy-3-tert-butylphenyl)propane
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2,2-bis(4-hydroxy-3-tert-butylphenyl)propane
- DrugBank Accession Number
- DB13008
- Background
TBD has been used in trials studying the treatment of Adenocarcinoma.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 340.507
Monoisotopic: 340.24023027 - Chemical Formula
- C23H32O2
- Synonyms
- TBD
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Bisphenols
- Alternative Parents
- Phenylpropanes / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Bisphenol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol / Phenylpropane
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OKF3E6VGQB
- CAS number
- 79-96-9
- InChI Key
- ZDRSNHRWLQQICP-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3
- IUPAC Name
- 2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol
- SMILES
- CC(C)(C)C1=CC(=CC=C1O)C(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 66237
- PubChem Substance
- 347829144
- ChemSpider
- 59622
- 2267021
- ZINC
- ZINC000002565953
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000672 mg/mL ALOGPS logP 6.55 ALOGPS logP 7.14 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 10.4 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.61 m3·mol-1 Chemaxon Polarizability 40.48 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-2449000000-a530fe008bcca8adacef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1119000000-68ecc4e09b764274b531 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001r-0944000000-a227140f1de257cc1520 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-88c5973eb2b7dda90a78 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0109000000-947e42c011e49b195f4a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-4694000000-3c81d4ce76c908df8656 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-0129000000-7d900b2f998a9b812ee6 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.4073087 predictedDarkChem Lite v0.1.0 [M-H]- 191.75893 predictedDeepCCS 1.0 (2019) [M+H]+ 204.6054087 predictedDarkChem Lite v0.1.0 [M+H]+ 194.1584 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.7309087 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.3196 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:02 / Updated at June 12, 2020 16:53