2,5-Dimethyl-4-benzoquinone

Details

• Internal ID: c530d00d-1dcd-4e4f-9ab0-b39e099ee686
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2,5-dimethylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
• InChI Key: MYKLQMNSFPAPLZ-UHFFFAOYSA-N
• Popularity: 248 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₂
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.052429494 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 2,5-Dimethyl-1,4-benzoquinone
• Phlorone
• 2,5-Dimethyl-p-benzoquinone
• 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl-
• 2,5-Xyloquinone
• 2,5-Dimethylquinone
• 3,6-Dimethyl-p-benzoquinone
• Floron
• Floron [Czech]
• 2,5-Dimethyl-2,5-cyclohexadiene-1,4-dione
• 2,5-Dimethyl-4-benzoquinone
• 2,5-Dimethyl-p-quinone
• p-BENZOQUINONE, 2,5-DIMETHYL-
• NSC 15309
• CCRIS 7150
• 2,5-Dimethyl-1,4-benzochinon
• 2,5-Dimetilbenzochinone (1:4)
• EINECS 205-283-6
• 18D1OR9CE1
• 2,5-Dimethyl-1,4-benzochinon [Czech]
• DTXSID0059669
• AI3-61044
• 2,5-Dimetilbenzochinone (1:4) [Italian]
• NSC-15309
• NSC-36547
• NSC-37558
• BENZOQUINONE, 2, 5-DIMETHYL-(PHLORONE)
• NCI-15309
• pXyloquinone
• 2,5Xyloquinone
• 2,5Dimethylpbenzoquinone
• 3,6Dimethylpbenzoquinone
• RefChem:444545
• 2,5Dimethyl1,4benzochinon
• pBenzoquinone, 2,5dimethyl
• 2,5Dimetilbenzochinone (1:4)
• DTXCID6034392
• 2,5Dimethyl2,5cyclohexadiene1,4dione
• 2,5Cyclohexadiene1,4dione, 2,5dimethyl
• BENZOQUINONE, 2, 5DIMETHYL(PHLORONE)
• 205-283-6
• p-Xyloquinone
• 2,5-dimethylcyclohexa-2,5-diene-1,4-dione
• 2,5-Dimethylbenzoquinone
• MFCD00041737
• 2,5-Dimethyl-[1,4]benzoquinone
• NSC15309
• p-Benzoquinone,5-dimethyl-
• Florone [Italian]
• 2,4-dione, 2,5-dimethyl-
• WLN: L6V DVJ B1 E1
• 2,5-Dimethyl Benzoquinone
• UNII-18D1OR9CE1
• SCHEMBL49964
• 2,5-dimethyl-parabenzoquinone
• Benzoquinone, 2, 5-dimethyl-
• CHEMBL150457
• orb3023335
• MYKLQMNSFPAPLZ-UHFFFAOYSA-
• 2,5-Dimethylbenzo-1,4-quinone #
• NSC36547
• NSC37558
• BDBM50480246
• AKOS015903704
• NCGC00164488-01
• AS-31102
• NCI60_001078
• SY023221
• CS-0134626
• D0686
• NS00024450
• ST50411014
• 2,5-Dimethyl-1,4-benzoquinone, >=98.0%
• 2,5-Cyclohexadiene-1,4-dione,2,5-dimethyl-
• 2 pound not5-Dimethyl-1 pound not4-benzoquinone
• F237939
• 2,?5-?Cyclohexadiene-?1,?4-?dione, 2,?5-?dimethyl-
• InChI=1/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8468	84.68%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8201	82.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9714	97.14%
OATP1B3 inhibitior	+	0.9743	97.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9076	90.76%
P-glycoprotein inhibitior	-	0.9745	97.45%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.7690	76.90%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8837	88.37%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.7158	71.58%
CYP2D6 inhibition	-	0.7394	73.94%
CYP1A2 inhibition	-	0.8649	86.49%
CYP2C8 inhibition	-	0.9976	99.76%
CYP inhibitory promiscuity	-	0.7305	73.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6194	61.94%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	+	0.6000	60.00%
Eye irritation	+	0.9949	99.49%
Skin irritation	+	0.8223	82.23%
Skin corrosion	-	0.7108	71.08%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7085	70.85%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.9488	94.88%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7033	70.33%
Acute Oral Toxicity (c)	II	0.6230	62.30%
Estrogen receptor binding	-	0.9524	95.24%
Androgen receptor binding	-	0.7860	78.60%
Thyroid receptor binding	-	0.8716	87.16%
Glucocorticoid receptor binding	-	0.8508	85.08%
Aromatase binding	-	0.8641	86.41%
PPAR gamma	-	0.9384	93.84%
Honey bee toxicity	-	0.9625	96.25%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8526	85.26%

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	89.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 8718
• LOTUS: LTS0194164
• wikiData: Q81988919