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123359-42-2 molecular structure
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disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate hydrate

ChemBase ID: 130845
Molecular Formular: C20H10Br4Na2O11S2
Molecular Mass: 856.01234
Monoisotopic Mass: 851.6193397
SMILES and InChIs

SMILES:
c1cc(c(cc1C1(c2c(c(c(c(c2Br)Br)Br)Br)C(=O)O1)c1ccc(c(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-])O.O.[Na+].[Na+]
Canonical SMILES:
Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)[O-])O)c1ccc(c(c1)S(=O)(=O)[O-])O.O.[Na+].[Na+]
InChI:
InChI=1S/C20H10Br4O10S2.2Na.H2O/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;;1H2/q;2*+1;/p-2
InChIKey:
CDTNUNQQEUGDSD-UHFFFAOYSA-L

Cite this record

CBID:130845 http://www.chembase.cn/molecule-130845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate hydrate
IUPAC Traditional name
disodium bromosulfophthalein(2-) hydrate
Synonyms
BSP
Bromsulfalein sodium disodium salt hydrate
Sulfobromophthalein disodium salt hydrate
CAS Number
123359-42-2
EC Number
200-761-0
MDL Number
MFCD00150017
PubChem SID
24899433
24850200
162225123
PubChem CID
16211367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4356573  H Acceptors
H Donor LogD (pH = 5.5) 2.3373277 
LogD (pH = 7.4) 2.3372722  Log P 7.0901256 
Molar Refractivity 140.5301 cm3 Polarizability 55.882214 Å3
Polar Surface Area 181.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 366 nm expand Show data source
λmax 577 nm (2nd) expand Show data source
RTECS
SM8395000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
42/43 expand Show data source
Safety Statements
22-36/37-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H334 expand Show data source
GHS Precautionary statements
P261-P280-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C20H8Br4Na2O10S2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S0252 external link
Biochem/physiol Actions
Sulfobromophthalein (BSP) is a high affinity substrate for organic anion transporting polypeptides (OATPs)1,2 and has been used as a substrate for multidrug resistance associated protein 2 (Mrp2). BSP is transported into hepatocytes by OATPs and, after conjugation to glutathione, is excreted into bile by Mrp2.3 It was found to inhibit the aldo-keto reductase ARK1C20.4
Sigma Aldrich - 167207 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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