EcoDrugPlus


Synonyms	Diocto Docusate Docusates Spolion 8
Status
Molecule Category	Free-form
UNII	M7P27195AG
EPA CompTox	DTXSID1044279

Synonyms

Diocto

Docusate

Docusates

Spolion 8

Status

Molecule Category

Free-form

UNII

M7P27195AG

EPA CompTox

DTXSID1044279


InChI Key	HNSDLXPSAYFUHK-UHFFFAOYSA-N
Smiles	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChI	InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

InChI Key

HNSDLXPSAYFUHK-UHFFFAOYSA-N

Smiles

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

InChI

InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

Property Name	Value
Molecular Formula	C20H38O7S
Molecular Weight	422.58
AlogP	4.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	106.97
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H38O7S

Molecular Weight

422.58

AlogP

4.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

106.97

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

28.0

Mechanism of Action	Action	Reference
Surfactant laxative	None	Other

Mechanism of Action

Action

Reference

Surfactant laxative

None

Other

Resources	Reference
ChEBI	534
ChEMBL	CHEMBL1477036
DrugBank	DB11089
DrugCentral	941
FDA SRS	M7P27195AG
Human Metabolome Database	HMDB0032386
KEGG	C07874
PubChem	11339
SureChEMBL	SCHEMBL41958

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

KEGG

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...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Pharmacology

Cross References