EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AA0G3TW31W
EPA CompTox	DTXSID9023627

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AA0G3TW31W

EPA CompTox

DTXSID9023627


InChI Key	UNRHXEPDKXPRTM-UHFFFAOYSA-N
Smiles	CCN1CCCC1CN=C(O)c1cc(ccc1OC)S(=O)(=O)CC
InChI	InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

InChI Key

UNRHXEPDKXPRTM-UHFFFAOYSA-N

Smiles

CCN1CCCC1CN=C(O)c1cc(ccc1OC)S(=O)(=O)CC

InChI

InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

Property Name	Value
Molecular Formula	C17H26N2O4S1
Molecular Weight	354.16
AlogP	2.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	79.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H26N2O4S1

Molecular Weight

354.16

AlogP

2.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

79.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	53583-79-2
NORMAN SUSDAT
FDA SRS	AA0G3TW31W
PubChem	5357
ChemSpider	5164.0

Resources

Reference

CAS NUMBER

53583-79-2

NORMAN SUSDAT

FDA SRS

AA0G3TW31W

PubChem

5357

ChemSpider

5164.0

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

SULTOPRIDE

Structure

Physicochemical Descriptors

Cross References