EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7N4BHX8N3L
EPA CompTox	DTXSID1046423

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7N4BHX8N3L

EPA CompTox

DTXSID1046423


InChI Key	ZQTOZLYOIRKCPL-UHFFFAOYSA-N
Smiles	Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1
InChI	InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2

InChI Key

ZQTOZLYOIRKCPL-UHFFFAOYSA-N

Smiles

Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCN5CCCC5C4)c2c1

InChI

InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2

Property Name	Value
Molecular Formula	C22H24Cl1N3O1S1
Molecular Weight	413.13
AlogP	4.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	26.79
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H24Cl1N3O1S1

Molecular Weight

413.13

AlogP

4.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

26.79

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	49864-70-2
NORMAN SUSDAT
FDA SRS	7N4BHX8N3L

Resources

Reference

CAS NUMBER

49864-70-2

NORMAN SUSDAT

FDA SRS

7N4BHX8N3L

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, 3 November 2025

AZACLORZINE

Structure

Physicochemical Descriptors

Cross References