EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S37868WS9L
EPA CompTox	DTXSID80201437

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S37868WS9L

EPA CompTox

DTXSID80201437


InChI Key	KRGWSYPAFWHXQI-UHFFFAOYSA-N
Smiles	CS(=O)(=O)CCOC(=O)Cl
InChI	InChI=1S/C4H7ClO4S/c1-10(7,8)3-2-9-4(5)6/h2-3H2,1H3

InChI Key

KRGWSYPAFWHXQI-UHFFFAOYSA-N

Smiles

CS(=O)(=O)CCOC(=O)Cl

InChI

InChI=1S/C4H7ClO4S/c1-10(7,8)3-2-9-4(5)6/h2-3H2,1H3

Property Name	Value
Molecular Formula	C4H7Cl1O4S1
Molecular Weight	185.98
AlogP	0.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	60.44
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H7Cl1O4S1

Molecular Weight

185.98

AlogP

0.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

60.44

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	53298-29-6
NORMAN SUSDAT
FDA SRS	S37868WS9L
PubChem	104458
ChemSpider	94303.0

Resources

Reference

CAS NUMBER

53298-29-6

NORMAN SUSDAT

FDA SRS

S37868WS9L

PubChem

104458

ChemSpider

94303.0

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, 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, 3 November 2025

METHYLSULFONYLETHYLOXYCARBONYL GROUP

Structure

Physicochemical Descriptors

Cross References