EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	20ZCN4FBUO
EPA CompTox	DTXSID8042391

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

20ZCN4FBUO

EPA CompTox

DTXSID8042391


InChI Key	HLLFAOOLQATURQ-UHFFFAOYNA-M
Smiles	[Na+].CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)[O-]
InChI	InChI=1S/C20H38O7S/c1-5-7-9-11-13-16(3)26-19(21)15-18(28(23,24)25)20(22)27-17(4)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17+,18-/m0/s1

InChI Key

HLLFAOOLQATURQ-UHFFFAOYNA-M

Smiles

[Na+].CCCCCCC(C)OC(=O)CC(C(=O)OC(C)CCCCCC)S(=O)(=O)[O-]

InChI

InChI=1S/C20H38O7S/c1-5-7-9-11-13-16(3)26-19(21)15-18(28(23,24)25)20(22)27-17(4)14-12-10-8-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/t16-,17+,18-/m0/s1

Property Name	Value
Molecular Formula	C20H38O7S1
Molecular Weight	422.23
AlogP	4.44
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	106.97
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H38O7S1

Molecular Weight

422.23

AlogP

4.44

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

106.97

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	20727-33-7
NORMAN SUSDAT
FDA SRS	20ZCN4FBUO
ChemSpider	4576445.0

Resources

Reference

CAS NUMBER

20727-33-7

NORMAN SUSDAT

FDA SRS

20ZCN4FBUO

ChemSpider

4576445.0

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

SODIUM 1,4-BIS(1-METHYLHEPTYL) SULFOSUCCINATE

Structure

Physicochemical Descriptors

Cross References