EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8BK5DLR67A
EPA CompTox	DTXSID40165228

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8BK5DLR67A

EPA CompTox

DTXSID40165228


InChI Key	VBTNUSHFBRTASB-UHFFFAOYSA-N
Smiles	OCCN1CCN(CCCN2c3ccccc3Sc4cc(Cl)cnc24)CC1
InChI	InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2

InChI Key

VBTNUSHFBRTASB-UHFFFAOYSA-N

Smiles

OCCN1CCN(CCCN2c3ccccc3Sc4cc(Cl)cnc24)CC1

InChI

InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2

Property Name	Value
Molecular Formula	C20H25Cl1N4O1S1
Molecular Weight	404.14
AlogP	3.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	42.84
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H25Cl1N4O1S1

Molecular Weight

404.14

AlogP

3.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

42.84

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	15311-77-0
NORMAN SUSDAT
FDA SRS	8BK5DLR67A

Resources

Reference

CAS NUMBER

15311-77-0

NORMAN SUSDAT

FDA SRS

8BK5DLR67A

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

CLOXYPENDYL

Structure

Physicochemical Descriptors

Cross References