EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
EPA CompTox	DTXSID30667322

Keyword(s):

Surfactants

Molecule Category

Free-form

EPA CompTox

DTXSID30667322


InChI Key	OKOVUUMELHBCDG-UHFFFAOYSA-N
Smiles	CCN1C(=O)CC(C1=O)S(=O)(=O)O
InChI	InChI=1S/C6H9NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h4H,2-3H2,1H3,(H,10,11,12)

InChI Key

OKOVUUMELHBCDG-UHFFFAOYSA-N

Smiles

CCN1C(=O)CC(C1=O)S(=O)(=O)O

InChI

InChI=1S/C6H9NO5S/c1-2-7-5(8)3-4(6(7)9)13(10,11)12/h4H,2-3H2,1H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C6H9NO5S
Molecular Weight	207.02
AlogP	-0.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	91.75
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H9NO5S

Molecular Weight

207.02

AlogP

-0.98

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

91.75

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	779266-58-9
NORMAN SUSDAT
PubChem	45094843
ChemSpider	24209453.0

Resources

Reference

CAS NUMBER

779266-58-9

NORMAN SUSDAT

PubChem

45094843

ChemSpider

24209453.0

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

C2 ALKYLAMINO SULFOSUCCINATE

Structure

Physicochemical Descriptors

Cross References