EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	0578QTK490
EPA CompTox	DTXSID10168802

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

0578QTK490

EPA CompTox

DTXSID10168802


InChI Key	MSJMDZAOKORVFC-SEPHDYHBSA-L
Smiles	[Na+].[Na+].[O-]C(=O)\C=C\C(=O)[O-]
InChI	InChI=1/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2

InChI Key

MSJMDZAOKORVFC-SEPHDYHBSA-L

Smiles

[Na+].[Na+].[O-]C(=O)\C=C\C(=O)[O-]

InChI

InChI=1/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C4H4O4.2Na
Molecular Weight	159.97
AlogP	-8.95
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	80.26
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H4O4.2Na

Molecular Weight

159.97

AlogP

-8.95

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

80.26

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	17013-01-3
NORMAN SUSDAT
FDA SRS	0578QTK490

Resources

Reference

CAS NUMBER

17013-01-3

NORMAN SUSDAT

FDA SRS

0578QTK490

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

DISODIUM FUMARATE

Structure

Physicochemical Descriptors

Cross References