EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5S6Q9MQ62M
EPA CompTox	DTXSID70905735

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5S6Q9MQ62M

EPA CompTox

DTXSID70905735


InChI Key	WXJXTMQMAOYROI-UHFFFAOYSA-N
Smiles	c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2=O)Cl
InChI	InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

InChI Key

WXJXTMQMAOYROI-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)N(CCCN1CCN(CC1)CCO)c1cc(ccc1S2=O)Cl

InChI

InChI=1S/C21H26ClN3O2S/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)28(21)27)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

Property Name	Value
Molecular Weight	419.14
AlogP	2.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	47.02
Heavy Atoms	28.0

Property Name

Value

Molecular Weight

419.14

AlogP

2.96

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

47.02

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	10078-25-8
NORMAN SUSDAT
FDA SRS	5S6Q9MQ62M
PubChem	82341

Resources

Reference

CAS NUMBER

10078-25-8

NORMAN SUSDAT

FDA SRS

5S6Q9MQ62M

PubChem

82341

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, 23^rd March 2026

PERPHENAZINE SULFOXIDE

Structure

Physicochemical Descriptors

Cross References