Tetrachlorocatechol

Details

• Internal ID: 749cfe19-64a6-434d-b26a-6f6a31143a5f
• Taxonomy: Benzenoids > Phenols > Benzenediols > Chlorocatechols > 4-chlorocatechols
• IUPAC Name: 3,4,5,6-tetrachlorobenzene-1,2-diol
• SMILES (Canonical): C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
• SMILES (Isomeric): C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O)O
• InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
• InChI Key: RRBMVWQICIXSEO-UHFFFAOYSA-N
• Popularity: 201 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₂Cl₄O₂
• Molecular Weight: 247.90 g/mol
• Exact Mass: 247.877940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 1198-55-6
• 3,4,5,6-tetrachlorobenzene-1,2-diol
• Tetrachloropyrocatechol
• Tetrachloro-1,2-benzenediol
• 1,2-Benzenediol, 3,4,5,6-tetrachloro-
• 3,4,5,6-Tetrachlorocatechol
• Pyrocatechol, tetrachloro-
• 3,4,5,6-Tetrachloro-1,2-benzenediol
• Tetrachlorpyrokatechin
• Tetrachlorpyrokatechol
• 3,4,5,6-Tetrachloro-benzene-1,2-diol
• 5REG09UJO0
• MFCD00002190
• NSC-29027
• Tetrachlorpyrokatechin [Czech]
• Tetrachlorpyrokatechol [Czech]
• CCRIS 4061
• NSC 29027
• UNII-5REG09UJO0
• C6H2Cl4O2
• BRN 1876366
• SCHEMBL68786
• DTXSID4022151
• CHEBI:26889
• AMY13239
• NSC29027
• TETRACHLOROBENZENE-1,2-DIOL
• AKOS000121218
• CS-W006000
• DS-4828
• HY-W006000
• SY113179
• FT-0659084
• T3627
• EN300-21597
• C18240
• Tetrachlorocatechol, technical, >=95.0% (HPLC)
• J-524850
• Q27109925
• F0001-0325
• Z104503558

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	-	0.7173	71.73%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8504	85.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9031	90.31%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8834	88.34%
P-glycoprotein inhibitior	-	0.9675	96.75%
P-glycoprotein substrate	-	0.9961	99.61%
CYP3A4 substrate	-	0.7491	74.91%
CYP2C9 substrate	-	0.6518	65.18%
CYP2D6 substrate	-	0.7352	73.52%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.6621	66.21%
CYP2C19 inhibition	-	0.7093	70.93%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	+	0.5705	57.05%
CYP2C8 inhibition	-	0.9617	96.17%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5996	59.96%
Carcinogenicity (trinary)	Non-required	0.4904	49.04%
Eye corrosion	+	0.9827	98.27%
Eye irritation	+	0.9631	96.31%
Skin irritation	+	0.8996	89.96%
Skin corrosion	+	0.7998	79.98%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7375	73.75%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.9697	96.97%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5690	56.90%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	+	0.9022	90.22%
Androgen receptor binding	-	0.7867	78.67%
Thyroid receptor binding	+	0.5571	55.71%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	-	0.5734	57.34%
PPAR gamma	+	0.8605	86.05%
Honey bee toxicity	-	0.9764	97.64%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.9351	93.51%

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	93.20%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14537
• LOTUS: LTS0032645
• wikiData: Q27109925