Tetrachloroguaiacol

Details

• Internal ID: 7c566515-ebea-4f2c-8362-20e4fa702b5d
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2,3,4,5-tetrachloro-6-methoxyphenol
• SMILES (Canonical): COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O
• SMILES (Isomeric): COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O
• InChI: InChI=1S/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3
• InChI Key: YZZVKLJKDFFSFL-UHFFFAOYSA-N
• Popularity: 114 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₄Cl₄O₂
• Molecular Weight: 261.90 g/mol
• Exact Mass: 261.893590 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 2539-17-5
• TETRACHLOROGUAJACOL
• 2,3,4,5-tetrachloro-6-methoxyphenol
• Methoxytetrachlorophenol
• 2-Methoxytetrachlorophenol
• 2-Methoxy-3,4,5,6-tetrachlorophenol
• Tetrachloropyrocatechol methyl ether
• 97331-56-1
• JIU326512E
• CCRIS 4062
• Tetrachloromethoxyphenol
• Phenol, 2,3,4,5-tetrachloro-6-methoxy-
• Phenol, tetrachloromethoxy-
• 2,3,4,5-tetrachloro-6-methoxy-phenol
• BRN 1878535
• Phenol, 2-methoxy-3,4,5,6-tetrachloro-
• 2-Methoxy-tetrachlorophenol
• UNII-JIU326512E
• 3,4,5,6-Tetrachloroguaiacol
• SCHEMBL6298483
• DTXSID0044155
• AKOS015970432
• GUAIACOL, 3,4,5,6-TETRACHLORO-
• HY-133602
• CS-0128360
• 3,4,5,6-TETRACHLORO-2-METHOXYPHENOL
• Q27891191

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5415	54.15%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8911	89.11%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8402	84.02%
P-glycoprotein inhibitior	-	0.9318	93.18%
P-glycoprotein substrate	-	0.9838	98.38%
CYP3A4 substrate	-	0.6042	60.42%
CYP2C9 substrate	-	0.7945	79.45%
CYP2D6 substrate	+	0.3664	36.64%
CYP3A4 inhibition	-	0.9003	90.03%
CYP2C9 inhibition	-	0.7766	77.66%
CYP2C19 inhibition	+	0.5985	59.85%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	+	0.5771	57.71%
CYP2C8 inhibition	-	0.8185	81.85%
CYP inhibitory promiscuity	-	0.6708	67.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.4813	48.13%
Eye corrosion	+	0.8003	80.03%
Eye irritation	+	0.9364	93.64%
Skin irritation	+	0.7897	78.97%
Skin corrosion	+	0.5912	59.12%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7456	74.56%
Micronuclear	-	0.7262	72.62%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	+	0.8392	83.92%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5600	56.00%
Acute Oral Toxicity (c)	III	0.8465	84.65%
Estrogen receptor binding	+	0.8073	80.73%
Androgen receptor binding	-	0.8948	89.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4906	49.06%
Aromatase binding	-	0.6158	61.58%
PPAR gamma	+	0.6946	69.46%
Honey bee toxicity	-	0.9767	97.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.8496	84.96%

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	93.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.07%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.28%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 17343
• LOTUS: LTS0149381
• wikiData: Q27891191