EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID2036457

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID2036457


InChI Key	KLYDBHUQNXKACI-UHFFFAOYSA-M
Smiles	[Na+].CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]
InChI	InChI=1S/C19H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22/h2-19H2,1H3,(H,20,21,22)

InChI Key

KLYDBHUQNXKACI-UHFFFAOYSA-M

Smiles

[Na+].CCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]

InChI

InChI=1S/C19H40O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-14-15-24-16-17-25-18-19-26-27(20,21)22/h2-19H2,1H3,(H,20,21,22)

Property Name	Value
Molecular Formula	C19H40O7S1
Molecular Weight	412.25
AlogP	4.17
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	22.0
Polar Surface Area	91.29
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H40O7S1

Molecular Weight

412.25

AlogP

4.17

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

22.0

Polar Surface Area

91.29

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	25446-78-0
NORMAN SUSDAT
PubChem	23668601
ChemSpider	84037.0

Resources

Reference

CAS NUMBER

25446-78-0

NORMAN SUSDAT

PubChem

23668601

ChemSpider

84037.0

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

ETHANOL, 2-[2-[2-(TRIDECYLOXY)ETHOXY]ETHOXY]-, HYDROGEN SULFATE, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References