EcoDrugPlus


Synonyms	Methylene Blue Methylthionine Chloride Methylthionine HCl Methylthioninium Chloride
Molecule Category	Salt-form
UNII	T42P99266K
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

Methylene Blue

Methylthionine Chloride

Methylthionine HCl

Methylthioninium Chloride

Molecule Category

Salt-form

UNII

T42P99266K

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	XQAXGZLFSSPBMK-UHFFFAOYSA-M
Smiles	O.O.O.[Cl-].CN(C)c1ccc2N=C3C=CC(=[N+](C)C)C=C3Sc2c1
InChI	InChI=1S/C16H18N3S.ClH.3H2O/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;3*1H2/q+1;;;;/p-1

InChI Key

XQAXGZLFSSPBMK-UHFFFAOYSA-M

Smiles

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

InChI

InChI=1S/C16H18N3S.ClH.3H2O/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;3*1H2/q+1;;;;/p-1

Property Name	Value
Molecular Formula	C16H24ClN3O3S
Molecular Weight	373.9

Property Name

Value

Molecular Formula

C16H24ClN3O3S

Molecular Weight

373.9

Resources	Reference
ChEMBL	CHEMBL550495
FDA SRS	T42P99266K
PubChem	104827
SureChEMBL	SCHEMBL1207311

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

METHYLENE BLUE CHLORIDE HYDRATE

Structure

Physicochemical Descriptors

Cross References