EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90988282

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90988282


InChI Key	GLSRFBDXBWZNLH-UHFFFAOYSA-L
Smiles	[OH-].[Na+].[Na+].[O-]C(=O)CCl.OCCN1CCN=C1
InChI	InChI=1S/C5H10N2O.C2H3ClO2.2Na.H2O/c8-4-3-7-2-1-6-5-7;3-1-2(4)5;;;/h5,8H,1-4H2;1H2,(H,4,5);;;1H2/q;;2*+1;/p-2

InChI Key

GLSRFBDXBWZNLH-UHFFFAOYSA-L

Smiles

[OH-].[Na+].[Na+].[O-]C(=O)CCl.OCCN1CCN=C1

InChI

InChI=1S/C5H10N2O.C2H3ClO2.2Na.H2O/c8-4-3-7-2-1-6-5-7;3-1-2(4)5;;;/h5,8H,1-4H2;1H2,(H,4,5);;;1H2/q;;2*+1;/p-2

Property Name	Value
Molecular Formula	C7H13ClN2Na2O4
Molecular Weight	270.04
AlogP	-7.87
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	105.96
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H13ClN2Na2O4

Molecular Weight

270.04

AlogP

-7.87

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

105.96

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68608-65-1
NORMAN SUSDAT
PubChem	155132

Resources

Reference

CAS NUMBER

68608-65-1

NORMAN SUSDAT

PubChem

155132

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

CHLOROACETIC ACID, SODIUM SALT, REACTION PRODUCTS WITH 1-(2-HYDROXYETHYL)-2-IMIDA-ZOLINE 2-NORCOCO ALKYL DERIVATIVES AND SODIUM HYDROXIDE

Structure

Physicochemical Descriptors

Cross References