EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	F05Q2T2JA0
EPA CompTox	DTXSID8022959

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

F05Q2T2JA0

EPA CompTox

DTXSID8022959


InChI Key	RCIJACVHOIKRAP-UHFFFAOYNA-M
Smiles	[Na+].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-]
InChI	InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)/t18-/m0/s1

InChI Key

RCIJACVHOIKRAP-UHFFFAOYNA-M

Smiles

[Na+].CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-]

InChI

InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)/t18-/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	18.0
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

18.0

Polar Surface Area

106.97

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	577-11-7
NORMAN SUSDAT
FDA SRS	F05Q2T2JA0
ChemSpider	34984934.0

Resources

Reference

CAS NUMBER

577-11-7

NORMAN SUSDAT

FDA SRS

F05Q2T2JA0

ChemSpider

34984934.0

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

DIOCTYL SODIUM SULFOSUCCINATE

Structure

Physicochemical Descriptors

Cross References