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2-Diethylaminoethyl Hexanoate 2-Hydroxypropane-1,2,3-tricarboxylate

PubChem CID
71440642
Structure
2-Diethylaminoethyl Hexanoate 2-Hydroxypropane-1,2,3-tricarboxylate_small.png
Molecular Formula
Synonyms
  • 220439-24-7
  • 2-Diethylaminoethyl Hexanoate 2-Hydroxypropane-1,2,3-tricarboxylate
  • Diethyl aminoethyl hexanoate citrate
  • 2-(diethylamino)ethyl hexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
  • 2-(diethylamino)ethyl hexanoate; 2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular Weight
407.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-22
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Diethylaminoethyl Hexanoate 2-Hydroxypropane-1,2,3-tricarboxylate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(diethylamino)ethyl hexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C12H25NO2.C6H8O7/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCCC(=O)OCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H33NO9
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

220439-24-7

2.3.2 DSSTox Substance ID

2.3.3 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
407.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
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
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
407.21553163 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
407.21553163 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
162 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
383
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 2019.01.04)

5 Chemical Vendors

6 Classification

6.1 NORMAN Suspect List Exchange Classification

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. EPA DSSTox
    2-Hydroxypropane-1,2,3-tricarboxylic acid--2-(diethylamino)ethyl hexanoate (1/1)
    https://comptox.epa.gov/dashboard/DTXSID60849659
  2. Wikidata
    2-Hydroxypropane-1,2,3-tricarboxylic acid--2-(diethylamino)ethyl hexanoate (1/1)
    https://www.wikidata.org/wiki/Q82842581
  3. PubChem
  4. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS