Ethyl-1,4-benzoquinone

Details

• Internal ID: e8466f1b-83db-4745-843f-245a0497d236
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-ethylcyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCC1=CC(=O)C=CC1=O
• SMILES (Isomeric): CCC1=CC(=O)C=CC1=O
• InChI: InChI=1S/C8H8O2/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2H2,1H3
• InChI Key: IGRSQEOIAAGSGS-UHFFFAOYSA-N
• Popularity: 73 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: 1.20
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-Ethyl-1,4-benzoquinone
• Ethyl-1,4-benzoquinone
• 2-ethylcyclohexa-2,5-diene-1,4-dione
• 2,5-Cyclohexadiene-1,4-dione, 2-ethyl-
• 2,5-Cyclohexadiene-1,4-dione,2-ethyl-
• 1HNJ76BQ68
• p-Benzoquinone, 2-ethyl-
• 2-Ethylbenzoquinone
• ethylquinone
• UNII-1HNJ76BQ68
• 2-Ethyl-2,5-cyclohexadiene-1,4-dione
• 2-Ethyl-p-benzoquinone
• 2-ethyl-[1,4]benzoquinone
• SCHEMBL973343
• 2-Ethylbenzo-1,4-quinone #
• DTXSID50197191
• IGRSQEOIAAGSGS-UHFFFAOYSA-N
• ETHYL-1,4-BENZOQUINONE, 2-
• FT-0740242
• Q27252425

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8467	84.67%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8137	81.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9088	90.88%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9579	95.79%
CYP3A4 substrate	-	0.6962	69.62%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8646	86.46%
CYP3A4 inhibition	-	0.9231	92.31%
CYP2C9 inhibition	-	0.7190	71.90%
CYP2C19 inhibition	-	0.6897	68.97%
CYP2D6 inhibition	-	0.7609	76.09%
CYP1A2 inhibition	-	0.7666	76.66%
CYP2C8 inhibition	-	0.9834	98.34%
CYP inhibitory promiscuity	-	0.5143	51.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5877	58.77%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	+	0.5211	52.11%
Eye irritation	+	0.9786	97.86%
Skin irritation	+	0.8091	80.91%
Skin corrosion	-	0.6126	61.26%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7388	73.88%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6770	67.70%
skin sensitisation	+	0.9462	94.62%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.5954	59.54%
Estrogen receptor binding	-	0.9411	94.11%
Androgen receptor binding	-	0.6567	65.67%
Thyroid receptor binding	-	0.8766	87.66%
Glucocorticoid receptor binding	-	0.9234	92.34%
Aromatase binding	-	0.8181	81.81%
PPAR gamma	-	0.8999	89.99%
Honey bee toxicity	-	0.9729	97.29%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8739	87.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 78494
• LOTUS: LTS0140266
• wikiData: Q27252425