EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30193015

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30193015


InChI Key	SIWBZPYXOLAGLL-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])CCCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC
InChI	InChI=1/C26H29BrN2O3S3/c1-5-19(14-25-28(6-2)21-12-17(3)18(4)13-24(21)34-25)15-26-29(10-7-11-35(30,31)32)22-16-20(27)8-9-23(22)33-26/h8-9,12-16H,5-7,10-11H2,1-4H3

InChI Key

SIWBZPYXOLAGLL-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])CCCN1C(SC2=CC=C(Br)C=C21)=CC(=CC=3SC=4C=C(C(=CC4[N+]3CC)C)C)CC

InChI

InChI=1/C26H29BrN2O3S3/c1-5-19(14-25-28(6-2)21-12-17(3)18(4)13-24(21)34-25)15-26-29(10-7-11-35(30,31)32)22-16-20(27)8-9-23(22)33-26/h8-9,12-16H,5-7,10-11H2,1-4H3

Property Name	Value
Molecular Formula	C26H30BrN2O3S3
Molecular Weight	592.05
AlogP	6.77
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	64.32
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H30BrN2O3S3

Molecular Weight

592.05

AlogP

6.77

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

64.32

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	39981-04-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

39981-04-9

NORMAN SUSDAT

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

2-[2-[[5-BROMO-3-(3-SULPHONATOPROPYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5,6-DIMETHYLBENZOTHIAZOLIUM

Structure

Physicochemical Descriptors

Cross References