EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	P975Y1C16S
EPA CompTox	DTXSID10889363

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

P975Y1C16S

EPA CompTox

DTXSID10889363


InChI Key	UMEWSJNRBXKWKZ-UHFFFAOYSA-M
Smiles	[Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-]
InChI	InChI=1/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1

InChI Key

UMEWSJNRBXKWKZ-UHFFFAOYSA-M

Smiles

[Na+].CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-]

InChI

InChI=1/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1

Property Name	Value
Molecular Formula	C14H25NaO7S
Molecular Weight	360.12
AlogP	-1.24
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	109.8
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H25NaO7S

Molecular Weight

360.12

AlogP

-1.24

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

109.8

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	922-80-5
NORMAN SUSDAT
FDA SRS	P975Y1C16S

Resources

Reference

CAS NUMBER

922-80-5

NORMAN SUSDAT

FDA SRS

P975Y1C16S

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

BUTANEDIOIC ACID, 2-SULFO-, 1,4-DIPENTYL ESTER, SODIUM SALT (1:1)

Structure

Physicochemical Descriptors

Cross References