Hydroquinone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2c15ea5a-0222-40a3-87cb-ab88b8f505d8
Taxonomy	Benzenoids > Phenols > Benzenediols > Hydroquinones
IUPAC Name	benzene-1,4-diol
SMILES (Canonical)	C1=CC(=CC=C1O)O
SMILES (Isomeric)	C1=CC(=CC=C1O)O
InChI	InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChI Key	QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Popularity	21,479 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₆O₂
Molecular Weight	110.11 g/mol
Exact Mass	110.036779430 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	0.60
Atomic LogP (AlogP)	1.10
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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Benzene-1,4-diol

123-31-9

1,4-benzenediol

Quinol

1,4-Dihydroxybenzene

p-Benzenediol

p-Hydroquinone

p-Hydroxyphenol

4-Hydroxyphenol

p-Dihydroxybenzene

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9641	96.41%
P-glycoprotein inhibitior	-	0.9883	98.83%
P-glycoprotein substrate	-	0.9941	99.41%
CYP3A4 substrate	-	0.8472	84.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6676	66.76%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8778	87.78%
CYP2D6 inhibition	-	0.9781	97.81%
CYP1A2 inhibition	-	0.8444	84.44%
CYP2C8 inhibition	-	0.9119	91.19%
CYP inhibitory promiscuity	-	0.7776	77.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5501	55.01%
Carcinogenicity (trinary)	Non-required	0.5519	55.19%
Eye corrosion	+	0.9569	95.69%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9476	94.76%
Skin corrosion	+	0.7674	76.74%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8771	87.71%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.9682	96.82%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6027	60.27%
Acute Oral Toxicity (c)	II	0.7495	74.95%
Estrogen receptor binding	-	0.6700	67.00%
Androgen receptor binding	+	0.5961	59.61%
Thyroid receptor binding	-	0.7796	77.96%
Glucocorticoid receptor binding	-	0.8406	84.06%
Aromatase binding	-	0.7832	78.32%
PPAR gamma	-	0.7526	75.26%
Honey bee toxicity	-	0.9761	97.61%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.4110	41.10%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	7943.3 nM 10000 nM 5623.4 nM	Potency Potency Potency	via CMAUP via CMAUP via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	35481.3 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	15848.9 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	35481.3 nM	Potency	via CMAUP
CHEMBL1293237	P54132	Bloom syndrome protein	2.8 nM 2.8 nM 2.8 nM	Potency Potency Potency	via Super-PRED via CMAUP via CMAUP
CHEMBL261	P00915	Carbonic anhydrase I	10700 nM 10700 nM	Ki Ki	PMID: 18501600 PMID: 18579385
CHEMBL205	P00918	Carbonic anhydrase II	90 nM 90 nM 90 nM	Ki Ki Ki	PMID: 18501600 via Super-PRED PMID: 18579385
CHEMBL2885	P07451	Carbonic anhydrase III	8200 nM	Ki	PMID: 18579385
CHEMBL3729	P22748	Carbonic anhydrase IV	10800 nM	Ki	PMID: 18579385
CHEMBL3594	Q16790	Carbonic anhydrase IX	32500 nM	Ki	PMID: 18579385
CHEMBL4789	P35218	Carbonic anhydrase VA	14100 nM	Ki	PMID: 18579385
CHEMBL3969	Q9Y2D0	Carbonic anhydrase VB	12500 nM	Ki	PMID: 18579385
CHEMBL3242	O43570	Carbonic anhydrase XII	7800 nM	Ki	PMID: 18579385
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	42000 nM	Ki	PMID: 18579385
CHEMBL340	P08684	Cytochrome P450 3A4	1000 nM 1000 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	398.1 nM 1258.9 nM 1258.9 nM	Potency Potency Potency	via Super-PRED via CMAUP via CMAUP
CHEMBL1293278	O75496	Geminin	25118.9 nM	Potency	via CMAUP
CHEMBL4331	P68871	Hemoglobin beta chain	12589.3 nM 39810.7 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	1995.3 nM 1995.3 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	14125.4 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	7943.3 nM	Potency	via CMAUP
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	10000 nM 10000 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1293298	Q01453	Peripheral myelin protein 22	21331.3 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	7943.3 nM 2818.4 nM 11220.2 nM	Potency Potency Potency	via CMAUP via CMAUP via CMAUP
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	14689.2 nM 14689.2 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1293256	P40225	Thrombopoietin	12589.3 nM 12589.3 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	91.59%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.62%	91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alangium premnifolium

Albizia julibrissin

Anacardium occidentale

Anchusa officinalis

Angelica tarokoensis

Antennaria microphylla

Arctostaphylos columbiana