2,4,6-Tribromobenzene-1,3,5-triol

Details

• Internal ID: b0cb22d6-bf0d-4b90-af2a-3dcba5d0087f
• Taxonomy: Benzenoids > Phenols > Benzenetriols and derivatives > Phloroglucinols and derivatives
• IUPAC Name: 2,4,6-tribromobenzene-1,3,5-triol
• SMILES (Canonical): C1(=C(C(=C(C(=C1Br)O)Br)O)Br)O
• SMILES (Isomeric): C1(=C(C(=C(C(=C1Br)O)Br)O)Br)O
• InChI: InChI=1S/C6H3Br3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h10-12H
• InChI Key: FVXWNUUQRAHIRN-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₃Br₃O₃
• Molecular Weight: 362.80 g/mol
• Exact Mass: 361.76118 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 3354-82-3
• Tribromophloroglucinol
• Phloroglucinol, tribromo-
• 1,3,5-Benzenetriol, 2,4,6-tribromo-
• 2,4,6-Tribromophloroglucinol
• Phloroglucinol, 2,4,6-tribromo-
• NSC 99830
• BRN 1963729
• 1,3,5-Trihydroxy-2,4,6-tribromobenzene
• Tribromphloroglucin
• NSC99830
• 1,3,5-Benzenetriol, 2,4,6-tribromo- (9CI)
• 3-06-00-06309 (Beilstein Handbook Reference)
• Phloroglucinol,4,6-tribromo-
• SCHEMBL6432810
• DTXSID10187199
• WLN: QR CQ EQ BE DE FE
• MFCD01706660
• NSC-99830
• TRIBROMOBENZENE-1,3,5-TRIOL
• AKOS017259386
• 1,5-Benzenetriol, 2,4,6-tribromo-
• 1,5-Trihydroxy-2,4,6-tribromobenzene
• LS-09206
• CS-0188304
• E74497
• Q2452518

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9786	97.86%
Caco-2	+	0.5290	52.90%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7803	78.03%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8934	89.34%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9934	99.34%
CYP3A4 substrate	-	0.7992	79.92%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.6944	69.44%
CYP3A4 inhibition	-	0.5839	58.39%
CYP2C9 inhibition	+	0.7467	74.67%
CYP2C19 inhibition	+	0.6023	60.23%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	+	0.6906	69.06%
CYP2C8 inhibition	-	0.9652	96.52%
CYP inhibitory promiscuity	+	0.6539	65.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6810	68.10%
Carcinogenicity (trinary)	Non-required	0.5650	56.50%
Eye corrosion	+	0.7613	76.13%
Eye irritation	+	0.9886	98.86%
Skin irritation	+	0.8217	82.17%
Skin corrosion	-	0.5577	55.77%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7092	70.92%
Micronuclear	+	0.6401	64.01%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	+	0.9083	90.83%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.4517	45.17%
Acute Oral Toxicity (c)	III	0.4242	42.42%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7719	77.19%
Thyroid receptor binding	-	0.5961	59.61%
Glucocorticoid receptor binding	-	0.5248	52.48%
Aromatase binding	-	0.6908	69.08%
PPAR gamma	+	0.6218	62.18%
Honey bee toxicity	-	0.9634	96.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9480	94.80%

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	93.07%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76885
• LOTUS: LTS0112400
• wikiData: Q2452518