EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80213611

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80213611


InChI Key	DCTMOORIUHYEPD-UHFFFAOYSA-N
Smiles	O=S(=O)([O-])CCCCN1C(SC=2C=CC=CC21)=CC=3C=CC=4C=CC=CC4[N+]3CC
InChI	InChI=1/C23H24N2O3S2/c1-2-24-19(14-13-18-9-3-4-10-20(18)24)17-23-25(15-7-8-16-30(26,27)28)21-11-5-6-12-22(21)29-23/h3-6,9-14,17H,2,7-8,15-16H2,1H3

InChI Key

DCTMOORIUHYEPD-UHFFFAOYSA-N

Smiles

O=S(=O)([O-])CCCCN1C(SC=2C=CC=CC21)=CC=3C=CC=4C=CC=CC4[N+]3CC

InChI

InChI=1/C23H24N2O3S2/c1-2-24-19(14-13-18-9-3-4-10-20(18)24)17-23-25(15-7-8-16-30(26,27)28)21-11-5-6-12-22(21)29-23/h3-6,9-14,17H,2,7-8,15-16H2,1H3

Property Name	Value
Molecular Formula	C23H25N2O3S2
Molecular Weight	440.12
AlogP	4.41
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	64.32
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H25N2O3S2

Molecular Weight

440.12

AlogP

4.41

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

64.32

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	63912-44-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

63912-44-7

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-ETHYL-2-[[3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]QUINOLINIUM

Structure

Physicochemical Descriptors

Cross References