[2,3-Dibromo-6-hydroxy-4-(sulfooxymethyl)phenyl] hydrogen sulfate

Details

• Internal ID: ef77e24f-0374-42f1-a45b-7f9090208ad6
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
• IUPAC Name: [2,3-dibromo-6-hydroxy-4-(sulfooxymethyl)phenyl] hydrogen sulfate
• SMILES (Canonical): C1=C(C(=C(C(=C1O)OS(=O)(=O)O)Br)Br)COS(=O)(=O)O
• SMILES (Isomeric): C1=C(C(=C(C(=C1O)OS(=O)(=O)O)Br)Br)COS(=O)(=O)O
• InChI: InChI=1S/C7H6Br2O9S2/c8-5-3(2-17-19(11,12)13)1-4(10)7(6(5)9)18-20(14,15)16/h1,10H,2H2,(H,11,12,13)(H,14,15,16)
• InChI Key: YITOAVBSYQIYTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₆Br₂O₉S₂
• Molecular Weight: 458.10 g/mol
• Exact Mass: 457.77995 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8099	80.99%
Caco-2	-	0.7330	73.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7017	70.17%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9226	92.26%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8209	82.09%
P-glycoprotein inhibitior	-	0.9243	92.43%
P-glycoprotein substrate	-	0.9529	95.29%
CYP3A4 substrate	-	0.5831	58.31%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.7552	75.52%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	-	0.7385	73.85%
CYP2D6 inhibition	-	0.8991	89.91%
CYP1A2 inhibition	-	0.5968	59.68%
CYP2C8 inhibition	-	0.6862	68.62%
CYP inhibitory promiscuity	-	0.7796	77.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5704	57.04%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.8685	86.85%
Eye irritation	+	0.5881	58.81%
Skin irritation	-	0.7256	72.56%
Skin corrosion	-	0.7079	70.79%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8060	80.60%
Micronuclear	+	0.8040	80.40%
Hepatotoxicity	-	0.5464	54.64%
skin sensitisation	-	0.7294	72.94%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5582	55.82%
Acute Oral Toxicity (c)	III	0.6287	62.87%
Estrogen receptor binding	+	0.5558	55.58%
Androgen receptor binding	+	0.6460	64.60%
Thyroid receptor binding	-	0.6922	69.22%
Glucocorticoid receptor binding	-	0.6852	68.52%
Aromatase binding	-	0.7458	74.58%
PPAR gamma	-	0.5113	51.13%
Honey bee toxicity	-	0.7750	77.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9926	99.26%

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	95.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.85%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.85%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.36%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.16%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.90%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 428812
• LOTUS: LTS0128134
• wikiData: Q105349042