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Potassium;2-(carboxymethylamino)benzoate

PubChem CID
23669915
Structure
Potassium;2-(carboxymethylamino)benzoate_small.png
Potassium;2-(carboxymethylamino)benzoate_3D_Structure.png
Molecular Formula
Synonyms
  • AKOS003291107
  • DB-255430
Molecular Weight
233.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Potassium;2-(carboxymethylamino)benzoate.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
HOCOCH2-2Abz-OH.K+
Sequence
X
IUPAC
N-carboxymethyl-2-aminobenzoic acid potassium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

potassium;2-(carboxymethylamino)benzoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C9H9NO4.K/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14;/h1-4,10H,5H2,(H,11,12)(H,13,14);/q;+1/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

GJYVLQVTUHSBAT-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1=CC=C(C(=C1)C(=O)[O-])NCC(=O)O.[K+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C9H8KNO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
233.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
233.00903922 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
233.00903922 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
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
234
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Information Sources

CONTENTS