EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5072989

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5072989


InChI Key	PCHBPTWCDKWOOW-UHFFFAOYSA-N
Smiles	Cl.NCCOCCS(=O)(=O)CCCl
InChI	InChI=1S/C6H14ClNO3S/c7-1-5-12(9,10)6-4-11-3-2-8/h1-6,8H2

InChI Key

PCHBPTWCDKWOOW-UHFFFAOYSA-N

Smiles

Cl.NCCOCCS(=O)(=O)CCCl

InChI

InChI=1S/C6H14ClNO3S/c7-1-5-12(9,10)6-4-11-3-2-8/h1-6,8H2

Property Name	Value
Molecular Formula	C6H14Cl1N1O3S1
Molecular Weight	215.04
AlogP	-0.38
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	69.39
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H14Cl1N1O3S1

Molecular Weight

215.04

AlogP

-0.38

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

69.39

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	98231-71-1
NORMAN SUSDAT
PubChem	44146026
ChemSpider	28426411.0

Resources

Reference

CAS NUMBER

98231-71-1

NORMAN SUSDAT

PubChem

44146026

ChemSpider

28426411.0

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

ETHANAMINE, 2-[2-[(2-CHLOROETHYL)SULFONYL]ETHOXY]-, HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References