EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4868V9LSKR
EPA CompTox	DTXSID40865433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4868V9LSKR

EPA CompTox

DTXSID40865433


InChI Key	PRGQOVDEZVJQJK-UHFFFAOYSA-N
Smiles	OC1(CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1)C5CCOC5=O
InChI	InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2

InChI Key

PRGQOVDEZVJQJK-UHFFFAOYSA-N

Smiles

OC1(CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1)C5CCOC5=O

InChI

InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2

Property Name	Value
Molecular Formula	C24H27Cl1N2O3S1
Molecular Weight	458.14
AlogP	4.72
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	53.01
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H27Cl1N2O3S1

Molecular Weight

458.14

AlogP

4.72

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

53.01

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	28532-90-3
NORMAN SUSDAT
FDA SRS	4868V9LSKR

Resources

Reference

CAS NUMBER

28532-90-3

NORMAN SUSDAT

FDA SRS

4868V9LSKR

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

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Structure

Physicochemical Descriptors

Cross References