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Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride

PubChem CID
3063804
Structure
Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride_small.png
Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride
  • N(sup 2),N(sup 2)-Bis(2-chloroethyl)glycinamide N(sup 2)-oxide hydrochloride
  • 101626-77-1
  • DTXSID20144076
  • DTXCID2066567
Molecular Weight
251.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-N,N-bis(2-chloroethyl)-2-oxoethanamine oxide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C6H12Cl2N2O2.ClH/c7-1-3-10(12,4-2-8)5-6(9)11;/h1-5H2,(H2,9,11);1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

BWHKEXUZAHZTFB-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C(CCl)[N+](CCCl)(CC(=O)N)[O-].Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H13Cl3N2O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

101626-77-1

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
251.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
250.004261 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
250.004261 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
61.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
148
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0101626771
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride
    https://comptox.epa.gov/dashboard/DTXSID20144076
  3. Wikidata
    Glycinamide, N(sup 2),N(sup 2)-bis(2-chloroethyl)-, N(sup 2)-oxide, hydrochloride
    https://www.wikidata.org/wiki/Q83008157
  4. PubChem
CONTENTS