EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	E6SLK39VZN
EPA CompTox	DTXSID1058345

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

E6SLK39VZN

EPA CompTox

DTXSID1058345


InChI Key	OLHMQEQGSVBLTJ-UHFFFAOYSA-N
Smiles	OCC[NH+](CCO)CCO.[O-]C(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1/C8H6Cl2O3.C6H15NO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;8-4-1-7(2-5-9)3-6-10/h1-3H,4H2,(H,11,12);8-10H,1-6H2

InChI Key

OLHMQEQGSVBLTJ-UHFFFAOYSA-N

Smiles

OCC[NH+](CCO)CCO.[O-]C(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1/C8H6Cl2O3.C6H15NO3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;8-4-1-7(2-5-9)3-6-10/h1-3H,4H2,(H,11,12);8-10H,1-6H2

Property Name	Value
Molecular Formula	C14H21Cl2NO6
Molecular Weight	369.07
AlogP	0.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	110.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H21Cl2NO6

Molecular Weight

369.07

AlogP

0.72

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

110.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2569-01-9
NORMAN SUSDAT
FDA SRS	E6SLK39VZN

Resources

Reference

CAS NUMBER

2569-01-9

NORMAN SUSDAT

FDA SRS

E6SLK39VZN

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, 23^rd March 2026

TRIS(2-HYDROXYETHYL)AMMONIUM (O,P-DICHLOROPHENOXY)ACETATE

Structure

Physicochemical Descriptors

Cross References