EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0PM0Q96HVS

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0PM0Q96HVS


InChI Key	PFNLUFYAGHJNKJ-UHFFFAOYSA-N
Smiles	CCC(C(=O)SCCN(CC)CC)c1ccc(cc1)c2ccccc2
InChI	InChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3

InChI Key

PFNLUFYAGHJNKJ-UHFFFAOYSA-N

Smiles

CCC(C(=O)SCCN(CC)CC)c1ccc(cc1)c2ccccc2

InChI

InChI=1S/C22H29NOS/c1-4-21(22(24)25-17-16-23(5-2)6-3)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-15,21H,4-6,16-17H2,1-3H3

Property Name	Value
Molecular Formula	C22H29N1O1S1
Molecular Weight	355.2
AlogP	5.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	20.31
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H29N1O1S1

Molecular Weight

355.2

AlogP

5.45

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

20.31

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	7009-79-2
NORMAN SUSDAT
FDA SRS	0PM0Q96HVS

Resources

Reference

CAS NUMBER

7009-79-2

NORMAN SUSDAT

FDA SRS

0PM0Q96HVS

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

XENTHIORATE

Structure

Physicochemical Descriptors

Cross References