EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70200954

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70200954


InChI Key	JFVDODCSAFMQMH-UHFFFAOYSA-L
Smiles	[Na+].[Na+].O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O.O=C([O-])CCN(C(=O)CCCCCCCCCCC)CCC(=O)O
InChI	InChI=1/2C18H33NO5.2Na/c21-2-3-4-5-6-7-8-9-10-11-16(20)19(14-12-17(21)22)15-13-18(23)24;;/h22-15H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2

InChI Key

JFVDODCSAFMQMH-UHFFFAOYSA-L

Smiles

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

InChI

InChI=1/2C18H33NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-16(20)19(14-12-17(21)22)15-13-18(23)24;;/h2*2-15H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2

Property Name	Value
Molecular Formula	C18H33NO5
Molecular Weight	730.44
AlogP	-1.29
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	195.48
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C18H33NO5

Molecular Weight

730.44

AlogP

-1.29

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

195.48

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	52900-31-9
NORMAN SUSDAT
PubChem	4141482

Resources

Reference

CAS NUMBER

52900-31-9

NORMAN SUSDAT

PubChem

4141482

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DISODIUM N-(2-CARBOXYETHYL)-N-(1-OXODODECYL)-ß-ALANINATE

Structure

Physicochemical Descriptors

Cross References