EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B7599I244X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B7599I244X


InChI Key	FLGCRGJDQJIJAW-UHFFFAOYSA-N
Smiles	CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C
InChI	InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChI Key

FLGCRGJDQJIJAW-UHFFFAOYSA-N

Smiles

CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

Property Name	Value
Molecular Formula	C21H26N2O2S2
Molecular Weight	402.14
AlogP	4.57
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	40.62
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H26N2O2S2

Molecular Weight

402.14

AlogP

4.57

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

40.62

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	23255-94-9
NORMAN SUSDAT
FDA SRS	B7599I244X
PubChem	31765
ChemSpider	19958941.0

Resources

Reference

CAS NUMBER

23255-94-9

NORMAN SUSDAT

FDA SRS

B7599I244X

PubChem

31765

ChemSpider

19958941.0

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

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