EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID80886824

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID80886824


InChI Key	MRPABYXFRYAUII-UHFFFAOYSA-M
Smiles	[Cl-].N(=NC=1SC=2C=C(OC)C=CC2[N+]1C)C3=CC=C(C=C3)N(CC)CC(OC)COC
InChI	InChI=1/C22H29N4O3S.ClH/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22;/h7-13,19H,6,14-15H2,1-5H3;1H/q+1;/p-1

InChI Key

MRPABYXFRYAUII-UHFFFAOYSA-M

Smiles

[Cl-].N(=NC=1SC=2C=C(OC)C=CC2[N+]1C)C3=CC=C(C=C3)N(CC)CC(OC)COC

InChI

InChI=1/C22H29N4O3S.ClH/c1-6-26(14-19(29-5)15-27-3)17-9-7-16(8-10-17)23-24-22-25(2)20-12-11-18(28-4)13-21(20)30-22;/h7-13,19H,6,14-15H2,1-5H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C22H29N4O3S
Molecular Weight	464.16
AlogP	-0.23
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	8.0
Polar Surface Area	60.35
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H29N4O3S

Molecular Weight

464.16

AlogP

-0.23

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

8.0

Polar Surface Area

60.35

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	67326-79-8
NORMAN SUSDAT
PubChem	105409

Resources

Reference

CAS NUMBER

67326-79-8

NORMAN SUSDAT

PubChem

105409

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-[[4-[(2,3-DIMETHOXYPROPYL)ETHYLAMINO]PHENYL]AZO]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References