EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5070739

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5070739


InChI Key	CJVPOGPEEJPBFT-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].O=C([O-])CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]
InChI	InChI=1/C14H24N2O8.4Na/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;;;;/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;4*+1/p-4

InChI Key

CJVPOGPEEJPBFT-UHFFFAOYSA-J

Smiles

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

InChI

InChI=1/C14H24N2O8.4Na/c17-11(18)1-5-15(6-2-12(19)20)9-10-16(7-3-13(21)22)8-4-14(23)24;;;;/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C14H24N2O8
Molecular Weight	436.08
AlogP	-17.83
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	15.0
Polar Surface Area	167.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C14H24N2O8

Molecular Weight

436.08

AlogP

-17.83

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

15.0

Polar Surface Area

167.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	67874-43-5
NORMAN SUSDAT
PubChem	105878

Resources

Reference

CAS NUMBER

67874-43-5

NORMAN SUSDAT

PubChem

105878

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

TETRASODIUM N,N'-ETHYLENEBIS[N-(2-CARBOXYLATOETHYL)-ß-ALANINATE]

Structure

Physicochemical Descriptors

Cross References