EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID3067869

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID3067869


InChI Key	VRRABDXZDGRGPC-UHFFFAOYSA-M
Smiles	[Na+].NCCNCCS([O-])(=O)=O
InChI	InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9);/q;+1/p-1

InChI Key

VRRABDXZDGRGPC-UHFFFAOYSA-M

Smiles

[Na+].NCCNCCS([O-])(=O)=O

InChI

InChI=1S/C4H12N2O3S.Na/c5-1-2-6-3-4-10(7,8)9;/h6H,1-5H2,(H,7,8,9);/q;+1/p-1

Property Name	Value
Molecular Formula	C4H11N2NaO3S
Molecular Weight	190.04
AlogP	-4.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	95.25
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C4H11N2NaO3S

Molecular Weight

190.04

AlogP

-4.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

95.25

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	34730-59-1
NORMAN SUSDAT
PubChem	23686675
ChemSpider	106097.0

Resources

Reference

CAS NUMBER

34730-59-1

NORMAN SUSDAT

PubChem

23686675

ChemSpider

106097.0

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...

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Last update: Monday, 3 November 2025

ETHANESULFONIC ACID, 2-[(2-AMINOETHYL)AMINO]-, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References