2,6-Dimethylphenol

Details

• Internal ID: 58088af3-03a0-4c26-b530-89a4b9c2cb97
• Taxonomy: Benzenoids > Phenols > Cresols > Ortho cresols
• IUPAC Name: 2,6-dimethylphenol
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
• InChI Key: NXXYKOUNUYWIHA-UHFFFAOYSA-N
• Popularity: 2,295 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O
• Molecular Weight: 122.16 g/mol
• Exact Mass: 122.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 576-26-1
• 2,6-Xylenol
• Phenol, 2,6-dimethyl-
• Vic-m-xylenol
• 1-Hydroxy-2,6-dimethylbenzene
• 2-Hydroxy-m-xylene
• 2,6-Dmp
• Xylenol 235
• FEMA No. 3249
• DTXSID9024063
• I8N0RO87OV
• m-2-Xylenol
• AI3-08524
• NSC-2123
• DTXCID404063
• RefChem:83336
• 209-400-1
• 2,6-Dimethyl phenol
• 2,6-Dimethyl-phenol
• MFCD00002240
• 2-Hydroxy-1,3-dimethylbenzene
• Dimethylphenol, 2,6-
• NSC 2123
• CHEMBL30106
• 1,3-Dimethyl-2-hydroxybenzene
• CAS-576-26-1
• HSDB 5697
• EINECS 209-400-1
• UNII-I8N0RO87OV
• FEMA 3249
• 2MY
• Mexiletine Hydrochloride Imp. A (EP); Mexiletine Imp. A (EP); 2,6-Dimethylphenol; Mexiletine Hydrochloride Impurity A; Mexiletine Impurity A
• 2.6-xylenol
• 2,6 Dimethylphenol
• 2,6-di-methylphenol
• 1,2,6-Xylenol
• 1,3,2-Xylenol
• Phenol,2,6-dimethyl-
• MEXILETINE_met014
• 2,6-Xylenol, 8CI
• Mexiletine impurity A CRS
• EC 209-400-1
• SCHEMBL64141
• 2,6-Dimethylphenol, 99%
• SCHEMBL126537
• SCHEMBL320244
• SCHEMBL715435
• WLN: QR B1 F1
• 2,6-XYLENOL [FHFI]
• 2,6-Xylenol, >=99%
• 26XY
• SCHEMBL2353186
• 1-Hydroxy-2, 6-dimethylbenzene
• NSC2123
• 3f37
• 3f38
• CHEBI:180557
• XYLENOL 2,6-DIMETHYLPHENOL
• 2,6-DIMETHYLPHENOL [HSDB]
• 2,6-Dimethylphenol, >=99.5%
• BB_SC-06920
• Tox21_201274
• Tox21_300157
• BBL011609
• BDBM50240430
• EBC-04260
• MSK001619
• SBB060658
• STL163336
• AKOS000118743
• MSK001619-100M
• 2,6-Dimethylphenol, analytical standard
• NCGC00091680-01
• NCGC00091680-02
• NCGC00091680-03
• NCGC00254005-01
• NCGC00258826-01
• XYLENOL 2,6-DIMETHYLPHENOL [MI]
• AC-10727
• VS-02985
• METACRESOL IMPURITY D [EP IMPURITY]
• D0776
• NS00004310
• ST51046796
• EN300-19433
• 2,6-Dimethylphenol 100 microg/mL in Methanol
• 2,6-Dimethylphenol(Discontinued,See C4X-19299)
• A806014
• A831530
• AB-131/40171179
• F078941
• 2,6-Dimethylphenol Solution in Methanol, 100_g/mL
• Mexiletine EP Impurity A; Metacresol EP Impurity D
• Q1055852
• 2,6-Dimethylphenol, PESTANAL(R), analytical standard
• BENZENE,1,3-DIMETHYL,2-HYDROXY MFC8 H10 O1
• F0001-1500
• MEXILETINE HYDROCHLORIDE IMPURITY A [EP IMPURITY]
• Z104473832
• InChI=1/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.9256	92.56%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8407	84.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9794	97.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9821	98.21%
CYP3A4 substrate	-	0.7433	74.33%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.6905	69.05%
CYP3A4 inhibition	-	0.9204	92.04%
CYP2C9 inhibition	-	0.9344	93.44%
CYP2C19 inhibition	-	0.8491	84.91%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	+	0.7901	79.01%
CYP2C8 inhibition	-	0.9317	93.17%
CYP inhibitory promiscuity	-	0.7701	77.01%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6329	63.29%
Carcinogenicity (trinary)	Non-required	0.6663	66.63%
Eye corrosion	+	0.9955	99.55%
Eye irritation	+	0.9904	99.04%
Skin irritation	+	0.8940	89.40%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8584	85.84%
Micronuclear	-	0.8182	81.82%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.9757	97.57%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7033	70.33%
Acute Oral Toxicity (c)	III	0.7389	73.89%
Estrogen receptor binding	-	0.8943	89.43%
Androgen receptor binding	-	0.8953	89.53%
Thyroid receptor binding	-	0.8172	81.72%
Glucocorticoid receptor binding	-	0.8051	80.51%
Aromatase binding	-	0.8895	88.95%
PPAR gamma	-	0.8459	84.59%
Honey bee toxicity	-	0.9963	99.63%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8717	87.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.54%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.23%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.38%	86.33%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 11335
• LOTUS: LTS0027526
• wikiData: Q1055852