EcoDrugPlus


Synonyms	Basic Blue Trihydrate Methylthioninium
Molecule Category	Salt-form
UNII	8NAP7826UB
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Basic Blue Trihydrate

Methylthioninium

Molecule Category

Salt-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	CXKWCBBOMKCUKX-UHFFFAOYSA-M
Smiles	[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1
InChI	InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1

InChI Key

CXKWCBBOMKCUKX-UHFFFAOYSA-M

Smiles

[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1

InChI

InChI=1S/C16H18N3S.ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;/h5-10H,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C16H18ClN3S
Molecular Weight	319.85
AlogP	3.04
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.91
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H18ClN3S

Molecular Weight

319.85

AlogP

3.04

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.91

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

20.0

Resources	Reference
ChEMBL	CHEMBL405110
FDA SRS	8NAP7826UB

Resources

Reference

ChEMBL

CHEMBL405110

FDA SRS

8NAP7826UB

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

METHYLTHIONINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References