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2,3,4,5-Tetrabromo-6-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzoic acid

PubChem CID
291859
Structure
2,3,4,5-Tetrabromo-6-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzoic acid_small.png
2,3,4,5-Tetrabromo-6-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • Tetrabromogallein
  • NSC157413
  • NSC-157413
  • 2,3,4,5-tetrabromo-6-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzoic acid
  • Benzoic acid, 2,3,4,5-tetrabromo-6-(4,5,6-trihydroxy-3-oxo-3H-xanthen-9-yl)-
Molecular Weight
679.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,3,4,5-Tetrabromo-6-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)benzoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,4,5-tetrabromo-6-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H8Br4O7/c21-12-10(11(20(29)30)13(22)15(24)14(12)23)9-5-1-3-7(25)16(27)18(5)31-19-6(9)2-4-8(26)17(19)28/h1-4,25,27-28H,(H,29,30)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

RQEUFMQVJFXATG-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H8Br4O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 NSC Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
679.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
679.69625 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
675.70035 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
124 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
900
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Literature

6.1 Consolidated References

7 Patents

7.1 WIPO PATENTSCOPE

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. SpectraBase
    4',5'-dihydroxy-4,5,6,7-tetrabromofluorescein
    https://spectrabase.com/spectrum/BFINJkulrrZ
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS