2,6-Dimethylhydroquinone

Details

• Internal ID: 25e14eb3-adb4-40a7-a41a-3a8577d7d319
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2,6-dimethylbenzene-1,4-diol
• InChI: InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
• InChI Key: SGWZVZZVXOJRAQ-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 138.16 g/mol
• Exact Mass: 138.068079557 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 654-42-2
• 2,6-dimethylbenzene-1,4-diol
• m-Xylohydroquinone
• 1,4-Benzenediol, 2,6-dimethyl-
• m-Xhq
• m-Xylene-2,5-diol
• 2,6-Xyloquinol
• 3,5-Dimethylhydroquinone
• 2,6-Dimethyl-p-benzohydroquinone
• Hydroquinone, 2,6-dimethyl-
• 20F4R79OM2
• NSC-36868
• DTXSID8060957
• RefChem:83324
• DTXCID5044603
• 211-505-2
• 2,6-Xylohydroquinone
• 2,6-Dimethyl-1,4-benzenediol
• Metaxylohydroquinone
• DMHQ
• MXHQ
• MFCD00016466
• 1,4-Dihydroxy-2,6-dimethylbenzene
• NSC 36868
• 2,5-Dihydroxy-m-xylene
• 2,6-dimethyl-benzene-1,4-diol
• EINECS 211-505-2
• BRN 1862397
• AI3-60425
• 2,6-Dimethylquinol
• 2, 6-Xylohydroquinone
• 1, 2,6-dimethyl-
• Hydroquinone,6-dimethyl-
• 2,6-dimethyl-hydroquinone
• SCHEMBL22339
• 4-06-00-05956 (Beilstein Handbook Reference)
• UNII-20F4R79OM2
• 4-hydroxy-2,6-dimethylphenol
• orb1692315
• SCHEMBL3123299
• SCHEMBL9154504
• 2,6-Dimethylhydroquinone, 8CI
• CHEMBL4205770
• 2 pound not6-Dimethylhydroquinone
• CHEBI:179263
• 2, 6-Dimethyl-p-benzohydroquinone
• 2,6-Dimethyl-1,4-benzenediol #
• 2,6-dimethyl-1,4-dihydroxybenzene
• NSC36868
• 1.4-Dihydroxy-2,6-dimethylbenzene
• 2,6-DIMETHYL-4-HYDROXYPHENOL
• AKOS006228980
• CS-W004874
• DS-1948
• FD42991
• HY-W004874
• 2,6-DIMETHYL-1,4-HYDROQUINONE
• s10958
• AC-15541
• SY016834
• DB-020242
• D2667
• NS00019915
• ST51038009
• F018626
• InChI=1/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8054	80.54%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9042	90.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9709	97.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9886	98.86%
CYP3A4 substrate	-	0.7621	76.21%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.6905	69.05%
CYP3A4 inhibition	-	0.8689	86.89%
CYP2C9 inhibition	-	0.7793	77.93%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	+	0.6214	62.14%
CYP2C8 inhibition	-	0.9283	92.83%
CYP inhibitory promiscuity	-	0.6266	62.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6242	62.42%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	+	0.9831	98.31%
Eye irritation	+	0.9912	99.12%
Skin irritation	+	0.8612	86.12%
Skin corrosion	+	0.8957	89.57%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7674	76.74%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.9783	97.83%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.7305	73.05%
Estrogen receptor binding	-	0.7129	71.29%
Androgen receptor binding	-	0.5611	56.11%
Thyroid receptor binding	-	0.6722	67.22%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.8433	84.33%
PPAR gamma	-	0.7067	70.67%
Honey bee toxicity	-	0.9772	97.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.8474	84.74%

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	93.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.53%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.93%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.65%	93.65%
CHEMBL2581	P07339	Cathepsin D	80.55%	98.95%

Plants that contains it

• Lathyrus oleraceus
• Macrococculus pomiferus

Cross-Links

• PubChem: 69560
• NPASS: NPC73387
• LOTUS: LTS0144777
• wikiData: Q72470567