4-Bromophenol

Details

• Internal ID: 1d408b73-1234-4a04-a699-a5edf06fe2c8
• Taxonomy: Benzenoids > Phenols > Halophenols > Bromophenols > P-bromophenols
• IUPAC Name: 4-bromophenol
• SMILES (Canonical): C1=CC(=CC=C1O)Br
• SMILES (Isomeric): C1=CC(=CC=C1O)Br
• InChI: InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChI Key: GZFGOTFRPZRKDS-UHFFFAOYSA-N
• Popularity: 1,176 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: 2.60
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 106-41-2
• p-Bromophenol
• Phenol, 4-bromo-
• p-Bromohydroxybenzene
• 4-Bromo-phenol
• Phenol, p-bromo-
• 4-bromphenol
• para-bromophenol
• MFCD00002313
• CHEMBL57284
• p-Bromophenic acid
• LAO4J0183I
• NSC-4970
• BML
• CCRIS 632
• NSC 4970
• EINECS 203-394-4
• parabromophenol
• parabromphenol
• UNII-LAO4J0183I
• 4bromophenol
• para bromophenol
• AI3-14903
• p-bromo phenol
• p-bromo-phenol
• 4-bromopbenol
• 4-bromanylphenol
• 4-bromo phenol
• HSDB 7650
• 1,4-bromophenol
• 4-Bromophenol, 99%
• P-BROMOPHENOL [MI]
• SCHEMBL17443
• P-BROMOPHENOL [HSDB]
• BIDD:ER0009
• DTXSID3051543
• CHEBI:47248
• NSC4970
• 4-Bromophenol, analytical standard
• BCP17755
• STR02366
• BDBM50150779
• AKOS000118965
• PS-3353
• RP10015
• 4-Bromophenol, purum, >=98.0% (HPLC)
• AM20050178
• B0787
• B3910
• FT-0612047
• EN300-17967
• A801434
• J-001587
• J-514834
• Q26421193
• Z57127362
• F0001-0119
• InChI=1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9634	96.34%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9517	95.17%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9935	99.35%
CYP3A4 substrate	-	0.7792	77.92%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.6944	69.44%
CYP3A4 inhibition	-	0.8401	84.01%
CYP2C9 inhibition	-	0.7760	77.60%
CYP2C19 inhibition	-	0.5547	55.47%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	+	0.7405	74.05%
CYP2C8 inhibition	-	0.8060	80.60%
CYP inhibitory promiscuity	-	0.8200	82.00%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5197	51.97%
Carcinogenicity (trinary)	Non-required	0.5014	50.14%
Eye corrosion	+	0.9867	98.67%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9277	92.77%
Skin corrosion	+	0.9502	95.02%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8601	86.01%
Micronuclear	-	0.7418	74.18%
Hepatotoxicity	+	0.8625	86.25%
skin sensitisation	+	0.8621	86.21%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7392	73.92%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.6964	69.64%
Estrogen receptor binding	-	0.6700	67.00%
Androgen receptor binding	-	0.6547	65.47%
Thyroid receptor binding	-	0.7796	77.96%
Glucocorticoid receptor binding	-	0.8406	84.06%
Aromatase binding	-	0.7832	78.32%
PPAR gamma	-	0.7526	75.26%
Honey bee toxicity	-	0.9662	96.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8894	88.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	95.42%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.19%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 7808
• LOTUS: LTS0066734
• wikiData: Q26421193