EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JK517QTN4Q
EPA CompTox	DTXSID40866708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JK517QTN4Q

EPA CompTox

DTXSID40866708


InChI Key	ZOSHXIXUCKESEG-UHFFFAOYSA-N
Smiles	Clc1ccccc1C2=NCc3nnc(C4CCCCC4)n3c5sc(Br)cc25
InChI	InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2

InChI Key

ZOSHXIXUCKESEG-UHFFFAOYSA-N

Smiles

Clc1ccccc1C2=NCc3nnc(C4CCCCC4)n3c5sc(Br)cc25

InChI

InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2

Property Name	Value
Molecular Formula	C20H18Br1Cl1N4S1
Molecular Weight	460.01
AlogP	6.14
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	43.07
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H18Br1Cl1N4S1

Molecular Weight

460.01

AlogP

6.14

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

43.07

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	58765-21-2
NORMAN SUSDAT
FDA SRS	JK517QTN4Q

Resources

Reference

CAS NUMBER

58765-21-2

NORMAN SUSDAT

FDA SRS

JK517QTN4Q

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

CICLOTIZOLAM

Structure

Physicochemical Descriptors

Cross References