tert-Butylbenzene

Details

• Internal ID: 8e285c51-486f-4639-8ee3-87cf1b3d7b4e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: tert-butylbenzene
• SMILES (Canonical): CC(C)(C)C1=CC=CC=C1
• SMILES (Isomeric): CC(C)(C)C1=CC=CC=C1
• InChI: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
• InChI Key: YTZKOQUCBOVLHL-UHFFFAOYSA-N
• Popularity: 892 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄
• Molecular Weight: 134.22 g/mol
• Exact Mass: 134.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 98-06-6
• T-BUTYLBENZENE
• 2-Methyl-2-phenylpropane
• Benzene, (1,1-dimethylethyl)-
• Pseudobutylbenzene
• Phenyltrimethylmethane
• Trimethylphenylmethane
• Benzene, tert-butyl-
• Dimethylethylbenzene
• 1,1-Dimethylethylbenzene
• tertiary-Butylbenzene
• Butylbenzene, tert-
• (1,1-dimethylethyl)benzene
• NSC 6557
• HSDB 5315
• UNII-M1R2NME7S2
• Dimethylethylbenzene (VAN)
• tert-butyl benzene
• EINECS 202-632-4
• M1R2NME7S2
• DTXSID3047138
• AI3-00118
• NSC-6557
• DTXCID1027138
• MFCD00008816
• (tert-butyl)benzene
• t-butyl benzene
• tert.butylbenzene
• 4-t-butylbenzene
• tert-butyl-benzene
• t-BuPh
• Benzene, t-butyl-
• tert-Butylbenzene, 99%
• 1,1-Dimethylethyl-benzene
• TERTIARY BUTYLBENZENE
• T-BUTYLBENZENE [HSDB]
• TERT-BUTYLBENZENE [MI]
• Benceno, (1,1-dimetiletil)-
• CHEMBL1797277
• NSC6557
• STR09192
• Tox21_300540
• STL264211
• tert-Butylbenzene, analytical standard
• AKOS000120008
• WLN: 1X1 & 1 & R
• CAS-98-06-6
• NCGC00248088-01
• NCGC00254436-01
• LS-29364
• B0715
• FT-0631505
• S0661
• EN300-20500
• A845799
• W-100096
• Q20950424
• F1908-0117
• Z104478422
• InChI=1/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H
• I7E

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.9284	92.84%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5715	57.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9606	96.06%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8968	89.68%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9733	97.33%
CYP3A4 substrate	-	0.8099	80.99%
CYP2C9 substrate	-	0.8253	82.53%
CYP2D6 substrate	-	0.7309	73.09%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.8944	89.44%
CYP2C19 inhibition	-	0.9658	96.58%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.8698	86.98%
CYP2C8 inhibition	-	0.8170	81.70%
CYP inhibitory promiscuity	-	0.8028	80.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5236	52.36%
Carcinogenicity (trinary)	Warning	0.5519	55.19%
Eye corrosion	+	0.9802	98.02%
Eye irritation	+	0.9942	99.42%
Skin irritation	+	0.8812	88.12%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7981	79.81%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.9327	93.27%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.7208	72.08%
Nephrotoxicity	+	0.6093	60.93%
Acute Oral Toxicity (c)	III	0.8501	85.01%
Estrogen receptor binding	-	0.9037	90.37%
Androgen receptor binding	-	0.9068	90.68%
Thyroid receptor binding	-	0.8391	83.91%
Glucocorticoid receptor binding	-	0.9222	92.22%
Aromatase binding	-	0.8855	88.55%
PPAR gamma	-	0.9214	92.14%
Honey bee toxicity	-	0.9495	94.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.9500	95.00%
Fish aquatic toxicity	+	0.9254	92.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.72%	94.62%
CHEMBL2581	P07339	Cathepsin D	93.31%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.34%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.03%	94.23%
CHEMBL2039	P27338	Monoamine oxidase B	82.19%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	80.97%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.30%	91.11%

Plants that contains it

• Chrysanthemum indicum
• Codonopsis pilosula
• Gossypium hirsutum
• Schisandra chinensis

Cross-Links

• PubChem: 7366
• NPASS: NPC29680
• LOTUS: LTS0036355
• wikiData: Q20950424