2,4,6-Tribromophenol

Details

• Internal ID: 58aacce2-6500-449d-883f-b640886581f8
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > P-bromophenols
• IUPAC Name: 2,4,6-tribromophenol
• InChI: InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChI Key: BSWWXRFVMJHFBN-UHFFFAOYSA-N
• Popularity: 730 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₃Br₃O
• Molecular Weight: 330.80 g/mol
• Exact Mass: 329.77135 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 118-79-6
• Tribromophenol
• Bromol
• Phenol, 2,4,6-tribromo-
• Xeroform
• Bromkal pur 3
• Flammex 3BP
• C6H3Br3O
• TA 10
• BISMUTH TRIBROMOPHENATE
• NSC 2136
• Great lakes PH-73
• YS6K3EU393
• DTXSID6021959
• CHEBI:47696
• 2,4,6-Tribromophenol-3,5,-d2
• NSC-2136
• NCGC00091183-02
• 2,4,6-Tribromophenol 10 microg/mL in Methanol
• 2,4,6-Tribromophenol 100 microg/mL in Methanol
• 1219795-42-2
• 2,4,6-Tribromophenol 10 microg/mL in Cyclohexane
• DTXCID001959
• CAS-118-79-6
• CCRIS 1658
• HSDB 5584
• EINECS 204-278-6
• Tribromophenol, 2,4,6-
• UNII-YS6K3EU393
• AI3-14896
• 2,4,6-TBP
• 2,6-Tribromophenol
• 2,4,6-tribromphenol
• 1e5a
• Phenol,4,6-tribromo-
• Emery 9332
• 2,4,6--tribromophenol
• 2,4,6-tribromo-phenol
• 2,4,6-tribromophenol, bismuth (3+) salt
• EC 204-278-6
• WLN: QR BE DE FE
• SCHEMBL18224
• 2,4,6-tris(bromanyl)phenol
• MLS002152858
• BIDD:ER0321
• CHEMBL220087
• 2,4,6-Tribromophenol, 99%
• NSC2136
• 1,3,5-Tribromo-2-hydroxybenzene
• HMS3039E12
• PH 73
• Tox21_111098
• Tox21_201273
• Tox21_302972
• BR1213
• FR-613
• MFCD00002150
• 2,4,6-TRIBROMOPHENOL [MI]
• AKOS000118987
• Tox21_111098_1
• 2,4,6-TRIBROMOPHENOL [HSDB]
• DB02417
• DS-5785
• 5175-83-7 (bismuth(3+) salt)
• NCGC00091183-01
• NCGC00091183-03
• NCGC00091183-04
• NCGC00256540-01
• NCGC00258825-01
• 2,4,6-TRIBROMO-1-HYDROXYBENZENE
• AC-11252
• SMR001224482
• 2,4,6-Tribromophenol, analytical standard
• FT-0609841
• T0349
• EN300-19294
• D71085
• AB00935055-03
• A804101
• AB-131/40896981
• Q209180
• 2,4,6-Tribromophenol 1000 microg/mL in Methanol
• Q-200176
• F8880-6205
• Z104473444
• 2,4,6-Tribromophenol, certified reference material, TraceCERT(R)
• InChI=1/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7345	73.45%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7986	79.86%
OATP2B1 inhibitior	-	0.8669	86.69%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9019	90.19%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.7865	78.65%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.6944	69.44%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5634	56.34%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	+	0.8452	84.52%
CYP2C8 inhibition	-	0.9386	93.86%
CYP inhibitory promiscuity	-	0.6483	64.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5626	56.26%
Carcinogenicity (trinary)	Non-required	0.5232	52.32%
Eye corrosion	+	0.9873	98.73%
Eye irritation	+	0.9950	99.50%
Skin irritation	+	0.9251	92.51%
Skin corrosion	+	0.9186	91.86%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8167	81.67%
Micronuclear	-	0.6651	66.51%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.9120	91.20%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.9392	93.92%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.8459	84.59%
Acute Oral Toxicity (c)	III	0.5271	52.71%
Estrogen receptor binding	+	0.5557	55.57%
Androgen receptor binding	-	0.5535	55.35%
Thyroid receptor binding	-	0.5952	59.52%
Glucocorticoid receptor binding	-	0.6566	65.66%
Aromatase binding	-	0.7773	77.73%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9741	97.41%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9565	95.65%

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	95.04%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.99%	98.11%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	83.74%	93.24%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.69%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1483
• LOTUS: LTS0037059
• wikiData: Q209180