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2,4-di‐tert‐butylphenol
- Family: Plantae - Acanthaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | Oc1ccc(cc1C(C)(C)C)C(C)(C)C |
|---|---|
| InChI | InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 |
| InChIKey | ICKWICRCANNIBI-UHFFFAOYSA-N |
| Formula | C14H22O |
| HBA | 1 |
| HBD | 1 |
| MW | 206.33 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 3.99 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.57 |
| Exact Mass | 206.17 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Haloxylon scoparium | Chenopodiaceae | Plantae | 1665493 |
| 2 | Eremomastax speciosa | Acanthaceae | Plantae | 37794 |
Showing of synonyms
2,4-di‐tert‐butylphenol
2,4-Di-tert-butylphenol
96-76-4
2,4-DI-T-BUTYLPHENOL
Antioxidant No. 33
Prodox 146
1-Hydroxy-2,4-di-tert-butylbenzene
Phenol, 2,4-di-tert-butyl-
2,4-ditert-butylphenol
Phenol, 2,4-bis(1,1-dimethylethyl)-
2,4-bis(tert-butyl)phenol
Prodox 146A-85X
2,4-Di-tert-butyl-phenol
2,4-tert-butylphenol
2,4-Bis(1,1-dimethylethyl)phenol
NSC 174502
UNII-FOB94G6HZT
FOB94G6HZT
EINECS 202-532-0
Phenol, 2,4-di(1,1-dimethylethyl)-
BRN 1910383
2,4-DTBP
DTXSID2026602
2,4-Di-tert-butylhydroxybenzene
2,4-bis(1,1-dimethylethyl)-phenol
2,4-Bis(1,1'-dimethylethyl)phenol
AGIDOL 10
NSC-174502
DTXCID606602
CHEBI:89188
HSDB 8453
EC 202-532-0
1-Hydroxy-2, 4-di-tert-butylbenzene
Antioxidant No 33
Prodox 146A85X
Phenol, 2,4ditertbutyl
2,4Bis(tertbutyl)phenol
2,4Ditertbutylhydroxybenzene
1Hydroxy2,4ditertbutylbenzene
2,4Bis(1,1dimetiletil)fenolo
2,4Bis(1,1dimethylethyl)phenol
Phenol, 2,4di(1,1dimethylethyl)
Phenol, 2,4bis(1,1dimethylethyl)
4-(2-methylbutan-2-yl)-2-(prop-2-en-1-yl)phenol
202-532-0
4-06-00-03493 (beilstein handbook reference)
Ickwicrcannibi-uhfffaoysa-n
Inchi=1/c14h22o/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15h,1-6h
Un2430
MFCD00008828
2,4-di-tert-butyl phenol
2,4-di~{tert}-butylphenol
CHEMBL29873
CAS-96-76-4
2,4-ditert-butyl-phenol
2,4-ditertbutylphenol
2,4-di-tertbutylphenol
2,4di-tert-butylphenol
,4-Di-tert-butylphenol
2,4-di-t-butyl-phenol
2,4-di-tert.butylphenol
2,4-di-tertbutyl phenol
2,4-ditert-butyl phenol
2,4-ditertiarybutylphenol
Phenol,4-di-tert-butyl-
2,4-Di-tert.-butylphenol
2,4-ditertiary-butyl phenol
SCHEMBL109921
MSK8731
2,4-Di-tert-butylphenol, 99%
BCP24012
HY-W014589R
Phenol,4-bis(1,1-dimethylethyl)-
Tox21_202320
Tox21_300114
2,4-Di-tert-butylphenol (Standard)
BDBM50409544
NSC174502
Phenol,2,4-Bis(1,1-dimethylethyl)
AKOS003669719
1ST8731
CS-W015305
HY-W014589
NCGC00164059-01
NCGC00164059-02
NCGC00164059-03
NCGC00254167-01
NCGC00259869-01
AS-13983
MSK8731-1000
PD158314
2,4-Ditert-butylphenol (ACD/Name 4.0)
WLN: 1X1&1&R BQ CX1&1&1
D0229
NS00010683
EN300-20927
1ST8731-1000
E76999
Q26840829
2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile
F0001-2302
2,4-Di-tert-butylphenol Solution in Acetonitrile, 1000?g/mL
2,4-Di-tert-butylphenol Solution in Acetonitrile, 1000mug/mL
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[(2-amino-2-oxo-ethyl)carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(hydro
UGW
- Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
- Eve MO, Alfred TN, et al. (2020). Chemical constituents of Erememostax speciosa (HOCHST.) cufod leaves and its cytotoxic potential on NIH-3T3 cells. Bulletin of the Chemical Society of Ethiopia,2020,34(3),634-640. [View]
Pubchem:
7311
Cas:
96-76-4
Gnps:
CCMSLIB00005765669
Zinc:
ZINC000001081075
Chebi:
89188
Nmrshiftdb2:
20097229
Metabolights:
MTBLC89188
Chembl:
CHEMBL29873
Comptox:
DTXSID2026602
Pdb Ligand:
UGW
Bindingdb:
50409544
CPRiL:
111546
SMILES: c1ccccc1
Level: 0
Mol. Weight: 206.33 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -
- Human Oral Bioavailability 20%
- -
- Human Intestinal Absorption
- -
- Madin-Darby Canine Kidney
- -
- Human Oral Bioavailability 50%
- -
- P-Glycoprotein Inhibitor
- -
- P-Glycoprotein Substrate
- -
- Skin Permeability
- -
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- -
- Fraction Unbound (Human)
- -
- Plasma Protein Binding
- -
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- -
- CYP 1A2 Inhibitor
- -
- CYP 1A2 Substrate
- -
- CYP 2C19 Inhibitor
- -
- CYP 2C19 Substrate
- -
- CYP 2C9 Inhibitor
- -
- CYP 2C9 Substrate
- -
- CYP 2D6 Inhibitor
- -
- CYP 2D6 Substrate
- -
- CYP 3A4 Inhibitor
- -
- CYP 3A4 Substrate
- -
- OATP1B1
- -
- OATP1B3
- -
Excretion
- Clearance
- -
- Organic Cation Transporter 2
- -
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- -
- Avian
- -
- Bee
- -
- Bioconcentration Factor
- -
- Biodegradation
- -
- Carcinogenesis
- -
- Crustacean
- -
- Liver Injury I (DILI)
- -
- Eye Corrosion
- -
- Eye Irritation
- -
- Maximum Tolerated Dose
- -
- Liver Injury II
- -
- hERG Blockers
- -
- Daphnia Maga
- -
- Micronucleos
- -
- NR-AhR
- -
- NR-AR
- -
- NR-AR-LBD
- -
- NR-Aromatase
- -
- NR-ER
- -
- NR-ER-LBD
- -
- NR-GR
- -
- NR-PPAR-gamma
- -
- NR-TR
- -
- T. Pyriformis
- -
- Rat (Acute)
- -
- Rat (Chronic Oral)
- -
- Fathead Minnow
- -
- Respiratory Disease
- -
- Skin Sensitisation
- -
- SR-ARE
- -
- SR-ATAD5
- -
- SR-HSE
- -
- SR-MMP
- -
- SR-p53
- -
General Properties
- Boiling Point
- -
- Hydration Free Energy
- -
- Log(D) at pH=7.4
- -
- Log(P)
- -
- Log S
- -
- Log(Vapor Pressure)
- -
- Melting Point
- -
- pKa Acid
- -
- pKa Basic
- -
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Soluble acetylcholine receptor | Q8WSF8 | Q8WSF8_APLCA | Aplysia californica | 3 | 0.7959 |
| Nuclear receptor subfamily 1 group I member 2 | O75469 | NR1I2_HUMAN | Homo sapiens | 3 | 0.7843 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7667 |
| Odorant-binding protein | P81245 | OBP_PIG | Sus scrofa | 3 | 0.7599 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 3 | 0.7495 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7466 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.7183 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7078 |
| Androgen receptor | P10275 | ANDR_HUMAN | Homo sapiens | 3 | 0.7075 |