EcoDrugPlus


Synonyms	Alfaland CLB-499 I.S. 499 I.S.-499 IS-499 MCN-R-726-47 Nactate Nacton Nacton fte Poldine methosulfate Poldine methyl methosulfate Poldine methylsulfate Poldine methylsulphate Poldine metilsulfate Poldine metilsulphate
Status
Molecule Category	Salt-form
UNII	564C0W9848

Synonyms

Alfaland

CLB-499

I.S. 499

I.S.-499

IS-499

MCN-R-726-47

Nactate

Nacton

Nacton fte

Poldine methosulfate

Poldine methyl methosulfate

Poldine methylsulfate

Poldine methylsulphate

Poldine metilsulfate

Poldine metilsulphate

Status

Molecule Category

Salt-form

UNII

564C0W9848


InChI Key	DQHAZEKGLAMVFA-UHFFFAOYSA-M
Smiles	COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H26NO3.CH4O4S/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-5-6(2,3)4/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

InChI Key

DQHAZEKGLAMVFA-UHFFFAOYSA-M

Smiles

COS(=O)(=O)[O-].C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H26NO3.CH4O4S/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-5-6(2,3)4/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

Property Name	Value
Molecular Formula	C22H29NO7S
Molecular Weight	451.54
AlogP	2.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H29NO7S

Molecular Weight

451.54

AlogP

2.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

25.0

Resources	Reference
ChEMBL	CHEMBL2106739
FDA SRS	564C0W9848
PubChem	11017
SureChEMBL	SCHEMBL250977

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

POLDINE METHYLSULFATE

Structure

Physicochemical Descriptors

Cross References