EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JN5PQW99C
EPA CompTox	DTXSID3066003

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JN5PQW99C

EPA CompTox

DTXSID3066003


InChI Key	OWXMKDGYPWMGEB-UHFFFAOYSA-N
Smiles	OCCN1CCN(CCCS(=O)(=O)O)CC1
InChI	InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

InChI Key

OWXMKDGYPWMGEB-UHFFFAOYSA-N

Smiles

OCCN1CCN(CCCS(=O)(=O)O)CC1

InChI

InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

Property Name	Value
Molecular Formula	C9H20N2O4S1
Molecular Weight	252.11
AlogP	-1.13
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	81.08
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H20N2O4S1

Molecular Weight

252.11

AlogP

-1.13

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

81.08

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	16052-06-5
NORMAN SUSDAT
FDA SRS	8JN5PQW99C
PubChem	85255
ChemSpider	76886.0

Resources

Reference

CAS NUMBER

16052-06-5

NORMAN SUSDAT

FDA SRS

8JN5PQW99C

PubChem

85255

ChemSpider

76886.0

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

1-PIPERAZINEPROPANESULFONIC ACID, 4-(2-HYDROXYETHYL)-

Structure

Physicochemical Descriptors

Cross References