2,4-Di-tert-butylphenol

Details

• Internal ID: 6bf3843a-6c91-48f0-bdcf-ca38e9d9fe3e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2,4-ditert-butylphenol
• SMILES (Canonical): CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
• SMILES (Isomeric): CC(C)(C)C1=CC(=C(C=C1)O)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
• InChI Key: ICKWICRCANNIBI-UHFFFAOYSA-N
• Popularity: 550 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 96-76-4
• Antioxidant No. 33
• 2,4-DI-T-BUTYLPHENOL
• 1-Hydroxy-2,4-di-tert-butylbenzene
• Prodox 146
• Phenol, 2,4-bis(1,1-dimethylethyl)-
• Phenol, 2,4-di-tert-butyl-
• 2,4-bis(tert-butyl)phenol
• 2,4-ditert-butylphenol
• Prodox 146A-85X
• 2,4-Bis(1,1-dimethylethyl)phenol
• 2,4-tert-butylphenol
• MFCD00008828
• NSC 174502
• 2,4-Di-tert-butylphenol-d18
• 2,4-ditert-butyl-phenol
• EINECS 202-532-0
• UNII-FOB94G6HZT
• FOB94G6HZT
• 2,4-di-tert-butyl phenol
• 2,4-Di-tert-butyl-phenol
• Phenol, 2,4-di(1,1-dimethylethyl)-
• BRN 1910383
• 2,4-di~{tert}-butylphenol
• CHEMBL29873
• DTXSID2026602
• 2,4-Di-tert-butylhydroxybenzene
• 2,4-Bis(1,1'-dimethylethyl)phenol
• 2,4-bis(1,1-dimethylethyl)-phenol
• NSC-174502
• 1246816-88-5
• EC 202-532-0
• DTXCID606602
• CAS-96-76-4
• 2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
• 2,4-DTBP
• 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-
• AGIDOL 10
• ?2,4-Di-tert-butylphenol
• 2,4-Di-tert.-butylphenol
• 2,4-ditertiary-butyl phenol
• SCHEMBL109921
• CHEBI:89188
• HSDB 8453
• 2,4-Di-tert-butylphenol, 99%
• BCP24012
• Phenol,4-bis(1,1-dimethylethyl)-
• Tox21_202320
• Tox21_300114
• BDBM50409544
• NSC174502
• Phenol,2,4-Bis(1,1-dimethylethyl)
• 1-Hydroxy-2, 4-di-tert-butylbenzene
• AKOS003669719
• CS-W015305
• HY-W014589
• NCGC00164059-01
• NCGC00164059-02
• NCGC00164059-03
• NCGC00254167-01
• NCGC00259869-01
• AS-13983
• PD158314
• 2,4-Ditert-butylphenol (ACD/Name 4.0)
• WLN: 1X1&1&R BQ CX1&1&1
• LS-104318
• D0229
• FT-0610222
• EN300-20927
• E76999
• A845633
• Q-200191
• Q26840829
• 2,4-Di-tert-butylphenol 100 microg/mL in Acetonitrile
• F0001-2302
• (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
• InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H
• UGW

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8168	81.68%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8267	82.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9310	93.10%
P-glycoprotein inhibitior	-	0.9682	96.82%
P-glycoprotein substrate	-	0.9628	96.28%
CYP3A4 substrate	-	0.6934	69.34%
CYP2C9 substrate	-	0.7461	74.61%
CYP2D6 substrate	-	0.6869	68.69%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8477	84.77%
CYP2C19 inhibition	-	0.8752	87.52%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	+	0.8681	86.81%
CYP2C8 inhibition	-	0.8100	81.00%
CYP inhibitory promiscuity	-	0.7477	74.77%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7019	70.19%
Carcinogenicity (trinary)	Non-required	0.7295	72.95%
Eye corrosion	+	0.9827	98.27%
Eye irritation	+	0.9941	99.41%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7498	74.98%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8382	83.82%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4886	48.86%
Acute Oral Toxicity (c)	III	0.8270	82.70%
Estrogen receptor binding	+	0.8757	87.57%
Androgen receptor binding	-	0.6435	64.35%
Thyroid receptor binding	-	0.5319	53.19%
Glucocorticoid receptor binding	-	0.4937	49.37%
Aromatase binding	-	0.7437	74.37%
PPAR gamma	-	0.7746	77.46%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9166	91.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.94%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.32%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.87%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	82.27%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.28%	92.68%

Plants that contains it

• Aquilaria sinensis
• Cannabis sativa
• Capsicum annuum
• Citrus × aurantium
• Forsythia suspensa
• Forsythia viridissima
• Imperata cylindrica
• Leibnitzia anandria
• Litchi chinensis
• Nelumbo nucifera
• Typha angustifolia
• Typha orientalis
• Vitis vinifera

Cross-Links

• PubChem: 7311
• NPASS: NPC252821
• LOTUS: LTS0204004
• wikiData: Q26840829