Quinone

Details

• Internal ID: cd8b1a0e-26f5-4365-ae36-9e8ed07341c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChI Key: AZQWKYJCGOJGHM-UHFFFAOYSA-N
• Popularity: 44,434 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₄O₂
• Molecular Weight: 108.09 g/mol
• Exact Mass: 108.021129366 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.25
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1,4-BENZOQUINONE
• Benzoquinone
• Quinone
• 106-51-4
• p-Quinone
• cyclohexa-2,5-diene-1,4-dione
• para-Benzoquinone
• Chinone
• 2,5-Cyclohexadiene-1,4-dione
• para-Quinone
• Cyclohexadienedione
• 1,4-Benzoquine
• 1,4-Cyclohexadienedione
• 1,4-Dioxybenzene
• Steara pbq
• p-Chinon
• Benzo-chinon
• Benzo-1,4-quinone
• 1,4-Diossibenzene
• Chinon
• 1,4-Dioxy-benzol
• 1,4-Cyclohexadiene dioxide
• Semiquinone anion
• semiquinone radicals
• RCRA waste number U197
• NCI-C55845
• USAF P-220
• Cyclohexadiene-1,4-dione
• 1,4-Benzochinon
• NSC 36324
• [1,4]benzoquinone
• CHEBI:16509
• Quinone1,4-Benzoquinone
• MFCD00001591
• NSC-36324
• CHEMBL8320
• DTXSID6020145
• 3T006GV98U
• 1,4-Benzoquinone, 99%
• DTXCID40145
• p-Chinon [German]
• Benzo-chinon [German]
• Caswell No. 719C
• 1,4-Benzoquinone; SKF-21232
• Chinon [Dutch, German]
• 1,4 benzoquinone
• CAS-106-51-4
• 1,4-Dioxy-benzol [German]
• CCRIS 933
• 1,4-Diossibenzene [Italian]
• HSDB 1111
• EINECS 203-405-2
• UN2587
• RCRA waste no. U197
• EPA Pesticide Chemical Code 059805
• parabenzochinon
• UNII-3T006GV98U
• p-benzo-quinone
• AI3-09068
• C6H4O2
• Quinone; p-BQ
• NSC36324
• 2,4-dione
• p-BQ
• Benzo-1,4-quinone #
• QUINONE [MI]
• Lopac-B-1266
• QUINONE [WHO-DD]
• Benzoquinone [UN2587]
• Epitope ID:116219
• WLN: L6V DVJ
• Chinon(DUTCH, GERMAN)
• EC 203-405-2
• cid_4650
• PARA-QUINONE [IARC]
• Lopac0_000120
• SCHEMBL18103
• MLS002454445
• GTPL6307
• 2,5-cyclohexadiene-1-4-dione
• BDBM22774
• 1,4-BENZOQUINONE [HSDB]
• HMS2230N13
• HMS3260G22
• AMY21949
• 1,4-BENZOQUINONE [USP-RS]
• Tox21_202020
• Tox21_302970
• Tox21_500120
• Benzoquinone [UN2587] [Poison]
• c0261
• AKOS000119965
• AKOS025243267
• CCG-204215
• LP00120
• SDCCGSBI-0050108.P002
• UN 2587
• p-Benzoquinone, reagent grade, >=98%
• NCGC00015139-01
• NCGC00015139-02
• NCGC00015139-03
• NCGC00015139-04
• NCGC00015139-05
• NCGC00015139-06
• NCGC00015139-07
• NCGC00015139-10
• NCGC00091053-01
• NCGC00091053-02
• NCGC00091053-03
• NCGC00256505-01
• NCGC00259569-01
• NCGC00260805-01
• 3225-29-4
• SMR000326659
• VS-02448
• B0089
• B0887
• EU-0100120
• EN300-19699
• B 1266
• C00472
• 2,5-Cyclohexadiene-1,4-dione, radical ion(1-)
• A801452
• Q402719
• SR-01000075705
• J-503966
• SR-01000075705-1
• Z104474802
• InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4
• 1,4-Benzoquinone, pharmaceutical secondary standard; traceable to USP
• 1,4-Benzoquinone, United States Pharmacopeia (USP) Reference Standard
• cyclohexa-2,5-diene-1,4-dione; QUINONE RING OF THE PLASTOQUINONE 9
• 1,4-Benzoquinone, Pharmaceutical Secondary Standard; Certified Reference Material

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8859	88.59%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Mitochondria	0.7591	75.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9767	97.67%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9873	98.73%
P-glycoprotein substrate	-	0.9976	99.76%
CYP3A4 substrate	-	0.8347	83.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9311	93.11%
CYP2C9 inhibition	-	0.9149	91.49%
CYP2C19 inhibition	-	0.9025	90.25%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.9982	99.82%
CYP inhibitory promiscuity	-	0.9133	91.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5933	59.33%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	+	0.9799	97.99%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9258	92.58%
Skin corrosion	+	0.6529	65.29%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8792	87.92%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6829	68.29%
Acute Oral Toxicity (c)	II	0.7537	75.37%
Estrogen receptor binding	-	0.9260	92.60%
Androgen receptor binding	-	0.7969	79.69%
Thyroid receptor binding	-	0.8893	88.93%
Glucocorticoid receptor binding	-	0.9381	93.81%
Aromatase binding	-	0.8670	86.70%
PPAR gamma	-	0.9085	90.85%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.4050	40.50%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	955 nM	Ki	via Super-PRED
CHEMBL1293237	P54132	Bloom syndrome protein	1.6 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 4650
• LOTUS: LTS0008606
• wikiData: Q402719