Dichloroorcinol

Details

• Internal ID: 3828067d-44fa-4fa7-acf9-65e94db5cc21
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes
• IUPAC Name: 4,6-dichloro-5-methylbenzene-1,3-diol
• InChI: InChI=1S/C7H6Cl2O2/c1-3-6(8)4(10)2-5(11)7(3)9/h2,10-11H,1H3
• InChI Key: IVNCPSRGNXBTPP-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆Cl₂O₂
• Molecular Weight: 193.02 g/mol
• Exact Mass: 191.9744848 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 63992-61-0
• 4,6-Dichloro-5-methylresorcinol
• BRN 2557128
• Dichloroorcinol
• DTXSID40213970
• 2,6-dichloro-3,5-dihydroxytoluene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.7585	75.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8480	84.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8719	87.19%
P-glycoprotein inhibitior	-	0.9763	97.63%
P-glycoprotein substrate	-	0.9873	98.73%
CYP3A4 substrate	-	0.6995	69.95%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.7268	72.68%
CYP3A4 inhibition	-	0.6396	63.96%
CYP2C9 inhibition	+	0.7068	70.68%
CYP2C19 inhibition	+	0.5505	55.05%
CYP2D6 inhibition	-	0.8709	87.09%
CYP1A2 inhibition	+	0.7995	79.95%
CYP2C8 inhibition	-	0.9384	93.84%
CYP inhibitory promiscuity	+	0.6501	65.01%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5891	58.91%
Carcinogenicity (trinary)	Non-required	0.6933	69.33%
Eye corrosion	+	0.8916	89.16%
Eye irritation	+	0.9656	96.56%
Skin irritation	+	0.8241	82.41%
Skin corrosion	+	0.9321	93.21%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6510	65.10%
Micronuclear	+	0.5301	53.01%
Hepatotoxicity	+	0.7677	76.77%
skin sensitisation	+	0.9603	96.03%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5942	59.42%
Acute Oral Toxicity (c)	II	0.5971	59.71%
Estrogen receptor binding	+	0.7784	77.84%
Androgen receptor binding	-	0.5582	55.82%
Thyroid receptor binding	+	0.5359	53.59%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7298	72.98%
PPAR gamma	+	0.5379	53.79%
Honey bee toxicity	-	0.9859	98.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9201	92.01%

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	93.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.07%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	80.65%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 116142
• LOTUS: LTS0157394
• wikiData: Q83089670