EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50870098

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50870098


InChI Key	IIXYXWPAODWTJR-UHFFFAOYSA-N
Smiles	CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
InChI	InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16-,17+,18+/m1/s1

InChI Key

IIXYXWPAODWTJR-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16-,17+,18+/m1/s1

Property Name	Value
Molecular Formula	C22H40N2O8
Molecular Weight	460.28
AlogP	1.35
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	129.26
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C22H40N2O8

Molecular Weight

460.28

AlogP

1.35

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

129.26

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	168253-59-6
NORMAN SUSDAT
PubChem	59677930
ChemSpider	23350034.0

Resources

Reference

CAS NUMBER

168253-59-6

NORMAN SUSDAT

PubChem

59677930

ChemSpider

23350034.0

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...

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

Last update: Monday, 3 November 2025

ASPARTIC ACID, N,N'-(2-METHYL-1,5-PENTANEDIYL)BIS-, 1,1',4,4'-TETRAETHYL ESTER

Structure

Physicochemical Descriptors

Cross References