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Erythrosin(2-)

PubChem CID
91826586
Structure
Erythrosin(2-)_small.png
Erythrosin(2-)_3D_Structure.png
Molecular Formula
Synonyms
  • erythrosin(2-)
  • CHEBI:87118
  • Q27159381
  • 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydro-3H-xanthen-9-yl)benzoate
Molecular Weight
835.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-08-12
  • Modify:
    2025-01-11
Description
Erythrosin(2-) is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Erythrosin(2-).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-4a,9a-dihydroxanthen-9-yl)benzoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)/p-2
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WTOSNONTQZJEBC-UHFFFAOYSA-L
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4C2C=C(C(=C4I)[O-])I)I)I)C(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H8I4O5-2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
835.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
835.6551 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
835.6551 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-2
Reference
Computed by PubChem
Property Name
Complexity
Property Value
966
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
2
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 2012.11.26)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS