ContaminantDB: Sulfobromophthalein

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:37 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016891

Identification

Common Name

Sulfobromophthalein

Class

Small Molecule

Description

An organic sodium salt that is the disodium salt of bromosulfophthalein.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5,6,7-Tetrabromo-3',3''-disulfophenolphthalein disodium salt	ChEBI
Bromosulfalein	ChEBI
Bromosulfophthalein	ChEBI
Bromosulfophthalein disodium salt	ChEBI
Bromosulphthalein	ChEBI
Bromsulfalein	ChEBI
Disodium bromosulfophthalein	ChEBI
Disodium phenoltetrabromophthalein sulfonate	ChEBI
Sodium bromosulfalein	ChEBI
Sodium bromosulfophthalein	ChEBI
Sodium phenol tetrabromophthalein	ChEBI
Sodium sulfobromophthalein	ChEBI
Sodium sulphobromophthalein	ChEBI
Sulphobromophthalein sodium	ChEBI
Tetrabromophenolsulfophthalein	ChEBI
4,5,6,7-Tetrabromo-3',3''-disulphophenolphthalein disodium salt	Generator
Bromosulphalein	Generator
Bromosulphophthalein	Generator
Bromosulphophthalein disodium salt	Generator
Bromosulfthalein	Generator
Bromsulphalein	Generator
Disodium bromosulphophthalein	Generator
Disodium phenoltetrabromophthalein sulfonic acid	Generator
Disodium phenoltetrabromophthalein sulphonate	Generator
Disodium phenoltetrabromophthalein sulphonic acid	Generator
Sodium bromosulphalein	Generator
Sodium bromosulphophthalein	Generator
Sulfobromophthalein sodium	Generator
Tetrabromophenolsulphophthalein	Generator
Bromosulphophthalein sodium	Generator
Disodium, sulfobromophthalein	MeSH
Tetrabromsulphthalein	MeSH
Sodium, sulfobromophthalein	MeSH
Sulfobromophthalein disodium	MeSH
Bromthalein	MeSH
Sulfobromophthalein	MeSH

Chemical Formula

C₂₀H₈Br₄Na₂O₁₀S₂

Average Molecular Mass

837.990 g/mol

Monoisotopic Mass

833.609 g/mol

CAS Registry Number

71-67-0

IUPAC Name

disodium 2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzen-1-olate

Traditional Name

disodium 2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenolate

SMILES

[Na+].[Na+].OS(=O)(=O)C1=C([O-])C=CC(=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C([O-])C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H10Br4O10S2.2Na/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);;/q;2*+1/p-2

InChI Key

GHAFORRTMVIXHS-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Benzenesulfonate
Phthalide
Benzofuranone
Isobenzofuranone
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Isocoumaran
Phenoxide
Aryl halide
Benzenoid
Monocyclic benzene moiety
Aryl bromide
Vinylogous halide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Carboxylic acid ester
Lactone
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organic metal halide
Organosulfur compound
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic sodium salt
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organobromine compound (CHEBI:63827 )
organic sodium salt (CHEBI:63827 )
2-benzofurans (CHEBI:63827 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0044 g/L	ALOGPS
logP	1.53	ALOGPS
logP	7.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	181.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.87 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001l-0000000790-9765bc4be1aa5a25efd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-0001001890-386df1b5136290f4febb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fal-2000009700-fb5e2cf259ae6673d291	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000090-919ef4ae161150ab91a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000090-919ef4ae161150ab91a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000000090-919ef4ae161150ab91a8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

63827

PubChem Compound ID

6282

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=920954

Sulfobromophthalein (CHEM016891)

Structure for CHEM016891: Sulfobromophthalein