2-Bromophenol

Details

• Internal ID: 0adc458c-30ab-46bd-a357-1b494d39d32f
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols
• IUPAC Name: 2-bromophenol
• InChI: InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H
• InChI Key: VADKRMSMGWJZCF-UHFFFAOYSA-N
• Popularity: 7,915 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₅BrO
• Molecular Weight: 173.01 g/mol
• Exact Mass: 171.95238 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 95-56-7
• o-Bromophenol
• Phenol, 2-bromo-
• ortho-bromophenol
• DTXSID8052641
• A0UB206YF0
• NSC-6970
• DTXCID5031214
• RefChem:85892
• 202-432-7
• BROMOPHENOL
• 2-Bromfenol
• 2-Bromo-phenol
• Phenol, o-bromo-
• 2-bromo phenol
• MFCD00002146
• o-bromo-phenol
• NSC 6970
• 32762-51-9
• CHEMBL186007
• Phenol, bromo-
• 2-Bromfenol [Czech]
• 2BR
• EINECS 202-432-7
• 1-Bromo-2-hydroxybenzene
• BRN 1905115
• bromphenol
• UNII-A0UB206YF0
• bromo phenol
• bromo-phenol
• 2-bromanylphenol
• HSDB 7648
• ortho-bromo-phenol
• Phenol, 2-bromo-; Phenol, o-bromo- (8CI); 2-Bromophenol; 2-Hydroxy-1-bromobenzene; NSC 6970; o-Bromophenol
• 2-Bromophenol, 98%
• Bromophenol Red Indicator
• WLN: QR BE
• 1-bromo-2-hydroxy-benzene
• Phloroglucinol Impurity 15
• O-BROMOPHENOL [MI]
• SCHEMBL49313
• SCHEMBL330891
• SCHEMBL702714
• SCHEMBL1179804
• SCHEMBL1379503
• SCHEMBL5645355
• SCHEMBL9734234
• SCHEMBL29573828
• CHEBI:34264
• NSC6970
• 2-Bromophenol, analytical standard
• CS-D1158
• Tox21_303903
• BDBM50150783
• EBC-47522
• MSK9320-100M
• STK399784
• AKOS000121364
• DB04586
• FB38241
• PS-5410
• CAS-95-56-7
• NCGC00357156-01
• 2-Bromophenol 100 microg/mL in Methanol
• AC-10760
• DB-024293
• B0630
• NS00002308
• ST50586121
• EN300-16599
• 2-Bromophenol Solution in Methanol, 100_g/mL
• 2-Bromophenol(Discontinued,See C4X-221715)
• A845333
• F008838
• Q26421079
• Z56347198
• InChI=1/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9062	90.62%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7986	79.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9565	95.65%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9463	94.63%
P-glycoprotein inhibitior	-	0.9896	98.96%
P-glycoprotein substrate	-	0.9952	99.52%
CYP3A4 substrate	-	0.7770	77.70%
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	-	0.8908	89.08%
CYP inhibitory promiscuity	-	0.6483	64.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5626	56.26%
Carcinogenicity (trinary)	Non-required	0.5232	52.32%
Eye corrosion	+	0.9873	98.73%
Eye irritation	+	0.9974	99.74%
Skin irritation	+	0.9251	92.51%
Skin corrosion	+	0.9186	91.86%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8650	86.50%
Micronuclear	-	0.6651	66.51%
Hepatotoxicity	+	0.9500	95.00%
skin sensitisation	+	0.9120	91.20%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.9392	93.92%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.5271	52.71%
Estrogen receptor binding	-	0.7104	71.04%
Androgen receptor binding	-	0.8242	82.42%
Thyroid receptor binding	-	0.7939	79.39%
Glucocorticoid receptor binding	-	0.8037	80.37%
Aromatase binding	-	0.8554	85.54%
PPAR gamma	-	0.8234	82.34%
Honey bee toxicity	-	0.9760	97.60%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
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	96.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.97%	94.62%
CHEMBL2581	P07339	Cathepsin D	81.67%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7244
• LOTUS: LTS0039576
• wikiData: Q26421079