EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID50960428

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID50960428


InChI Key	ZNOZEKFDBJRBMI-UHFFFAOYSA-M
Smiles	[Na+].CCCCC(CC)COC(=O)C(CC([O-])=O)S(O)(=O)=O
InChI	InChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1

InChI Key

ZNOZEKFDBJRBMI-UHFFFAOYSA-M

Smiles

[Na+].CCCCC(CC)COC(=O)C(CC([O-])=O)S(O)(=O)=O

InChI

InChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1

Property Name	Value
Molecular Formula	C12H21NaO7S
Molecular Weight	332.09
AlogP	-2.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	120.8
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H21NaO7S

Molecular Weight

332.09

AlogP

-2.85

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

120.8

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	39881-83-9
NORMAN SUSDAT
PubChem	23681283

Resources

Reference

CAS NUMBER

39881-83-9

NORMAN SUSDAT

PubChem

23681283

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, SULFO-, C-(2-ETHYLHEXYL) ESTER, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References