1,2,4,5-Tetramethylbenzene

Details

• Internal ID: c414f07e-8c1e-4410-ab95-9cc5d73aa907
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2,4,5-tetramethylbenzene
• SMILES (Canonical): CC1=CC(=C(C=C1C)C)C
• SMILES (Isomeric): CC1=CC(=C(C=C1C)C)C
• InChI: InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
• InChI Key: SQNZJJAZBFDUTD-UHFFFAOYSA-N
• Popularity: 962 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: 4.00
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 95-93-2
• Durene
• Durol
• Benzene, 1,2,4,5-tetramethyl-
• p-Xylene, 2,5-dimethyl-
• NSC 6770
• EINECS 202-465-7
• UNII-181426CFYB
• AI3-25182
• 1,2,4,5-tetramethyl-benzene
• CCRIS 8660
• DTXSID1029124
• CHEBI:38978
• 181426CFYB
• NSC-6770
• DTXCID309124
• CAS-95-93-2
• Duren
• 2,5-dimethyl-p-xylene
• DURENE [MI]
• NCIMech_000514
• 1,2,4,5-tetramethylbenzen
• BIDD:ER0685
• 1,2,4,5-tetramethyl benzene
• CHEMBL1797134
• Tetramethylbenzene, 1,2,4,5-
• NSC6770
• Benceno, 1,2,4,5-tetrametil-
• WLN: 1R B1 D1 E1
• Tox21_201920
• Tox21_303511
• 1,2,4,5-TETRAMETHLYBENZENE
• MFCD00008528
• STL268879
• 1,2,4,5-Tetramethylbenzene, 98%
• AKOS000119934
• NCGC00249135-01
• NCGC00257264-01
• NCGC00259469-01
• LS-32180
• FT-0625629
• T0140
• T0714
• 1,2,4,5-TETRAMETHYLBENZENE (DURENE)
• EN300-19396
• Q907919
• W-100151
• F0001-2285
• Z104473710
• 1,2,4,5-Tetramethylbenzene, Standard for quantitative NMR, TraceCERT(R)
• InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8187	81.87%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.5629	56.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8686	86.86%
P-glycoprotein inhibitior	-	0.9666	96.66%
P-glycoprotein substrate	-	0.9934	99.34%
CYP3A4 substrate	-	0.8493	84.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7340	73.40%
CYP3A4 inhibition	-	0.9374	93.74%
CYP2C9 inhibition	-	0.9261	92.61%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.6329	63.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.5220	52.20%
Eye corrosion	+	0.9721	97.21%
Eye irritation	+	0.9923	99.23%
Skin irritation	+	0.9313	93.13%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6502	65.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	+	0.9512	95.12%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5790	57.90%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8745	87.45%
Thyroid receptor binding	-	0.7330	73.30%
Glucocorticoid receptor binding	-	0.8502	85.02%
Aromatase binding	-	0.7024	70.24%
PPAR gamma	-	0.8896	88.96%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.9100	91.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.39%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.07%	95.56%

Plants that contains it

• Cornus officinalis
• Foeniculum vulgare

Cross-Links

• PubChem: 7269
• NPASS: NPC289915