EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NCV65T55RZ
EPA CompTox	DTXSID90234337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NCV65T55RZ

EPA CompTox

DTXSID90234337


InChI Key	SGIHMIJIJOLHAD-UHFFFAOYSA-N
Smiles	CC(C)(CS(=O)(=O)OCCOCCO)NC(=O)C=C
InChI	InChI=1S/C11H21NO6S/c1-4-10(14)12-11(2,3)9-19(15,16)18-8-7-17-6-5-13/h4,13H,1,5-9H2,2-3H3,(H,12,14)

InChI Key

SGIHMIJIJOLHAD-UHFFFAOYSA-N

Smiles

CC(C)(CS(=O)(=O)OCCOCCO)NC(=O)C=C

InChI

InChI=1S/C11H21NO6S/c1-4-10(14)12-11(2,3)9-19(15,16)18-8-7-17-6-5-13/h4,13H,1,5-9H2,2-3H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H21N1O6S1
Molecular Weight	295.11
AlogP	0.26
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	105.42
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H21N1O6S1

Molecular Weight

295.11

AlogP

0.26

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

105.42

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85169-24-0
NORMAN SUSDAT
FDA SRS	NCV65T55RZ
PubChem	6366049
ChemSpider	4896688.0

Resources

Reference

CAS NUMBER

85169-24-0

NORMAN SUSDAT

FDA SRS

NCV65T55RZ

PubChem

6366049

ChemSpider

4896688.0

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

2-(2-HYDROXYETHOXY)ETHYL 2-METHYL-2-((1-OXOALLYL)AMINO)PROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References