EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID9027077

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID9027077


InChI Key	LQPLDXQVILYOOL-UHFFFAOYSA-I
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O
InChI	InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5

InChI Key

LQPLDXQVILYOOL-UHFFFAOYSA-I

Smiles

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

InChI

InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5

Property Name	Value
Molecular Formula	C14H18N3Na5O10
Molecular Weight	503.05
AlogP	-24.34
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	16.0
Polar Surface Area	210.37
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C14H18N3Na5O10

Molecular Weight

503.05

AlogP

-24.34

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

16.0

Polar Surface Area

210.37

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	140-01-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

140-01-2

NORMAN SUSDAT

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

DIETHYLENETRIAMINEPENTAACETIC ACID PENTASODIUM SALT

Structure

Physicochemical Descriptors

Cross References