EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	GYS41J2635
EPA CompTox	DTXSID1051723

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

GYS41J2635

EPA CompTox

DTXSID1051723


InChI Key	GYBINGQBXROMRS-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CC(NC(CC([O-])=O)C([O-])=O)C([O-])=O
InChI	InChI=1/C8H11NO8.4Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4

InChI Key

GYBINGQBXROMRS-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CC(NC(CC([O-])=O)C([O-])=O)C([O-])=O

InChI

InChI=1/C8H11NO8.4Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;;;;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C8H7NNa4O8
Molecular Weight	336.98
AlogP	-18.89
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	172.55
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C8H7NNa4O8

Molecular Weight

336.98

AlogP

-18.89

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

172.55

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	144538-83-0
NORMAN SUSDAT
FDA SRS	GYS41J2635

Resources

Reference

CAS NUMBER

144538-83-0

NORMAN SUSDAT

FDA SRS

GYS41J2635

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

ASPARTIC ACID, N-(1,2-DICARBOXYETHYL)-, SODIUM SALT (1:4)

Structure

Physicochemical Descriptors

Cross References