EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID50241047

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID50241047


InChI Key	FYAFAKJTJQQWFJ-UHFFFAOYSA-M
Smiles	O=S(=O)([O-])OCC.OCC[N+](CC)(CC)CCO
InChI	InChI=1/C8H20NO2.C2H6O4S/c1-3-9(4-2,5-7-10)6-8-11;1-2-6-7(3,4)5/h10-11H,3-8H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

InChI Key

FYAFAKJTJQQWFJ-UHFFFAOYSA-M

Smiles

O=S(=O)([O-])OCC.OCC[N+](CC)(CC)CCO

InChI

InChI=1/C8H20NO2.C2H6O4S/c1-3-9(4-2,5-7-10)6-8-11;1-2-6-7(3,4)5/h10-11H,3-8H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Property Name	Value
Molecular Formula	C8H20NO2
Molecular Weight	287.14
AlogP	-0.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	106.89
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C8H20NO2

Molecular Weight

287.14

AlogP

-0.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

106.89

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	94213-20-4
NORMAN SUSDAT
PubChem	3024028

Resources

Reference

CAS NUMBER

94213-20-4

NORMAN SUSDAT

PubChem

3024028

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

DIETHYLBIS(2-HYDROXYETHYL)AMMONIUM ETHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References