EcoDrugPlus


Synonyms	Chloroquine sulfate Chloroquine sulfate monohydrate Chloroquine sulphate Chloroquini sulfas NSC-292296
Status
Molecule Category	Mixture
UNII	OE48649K6N

Synonyms

Chloroquine sulfate

Chloroquine sulfate monohydrate

Chloroquine sulphate

Chloroquini sulfas

NSC-292296

Status

Molecule Category

Mixture

UNII

OE48649K6N


InChI Key	OJPWHUOVKVKBQB-UHFFFAOYSA-N
Smiles	CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O
InChI	InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)

InChI Key

OJPWHUOVKVKBQB-UHFFFAOYSA-N

Smiles

CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=S(=O)(O)O

InChI

InChI=1S/C18H26ClN3.H2O4S/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H2,1,2,3,4)

Property Name	Value
Molecular Formula	C18H28ClN3O4S
Molecular Weight	417.96
AlogP	4.81
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	28.16
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H28ClN3O4S

Molecular Weight

417.96

AlogP

4.81

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

28.16

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

22.0

Resources	Reference
ChEBI	50178
ChEMBL	CHEMBL2095223
FDA SRS	OE48649K6N
SureChEMBL	SCHEMBL371444

Resources

Reference

ChEBI

ChEMBL

FDA SRS

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CHLOROQUINE SULPHATE

Structure

Physicochemical Descriptors

Cross References