EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	Q1SUG5KBD6
EPA CompTox	DTXSID3041530

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

Q1SUG5KBD6

EPA CompTox

DTXSID3041530


InChI Key	FVEFRICMTUKAML-UHFFFAOYNA-M
Smiles	[Na+].CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
InChI	InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14-/m0/s1

InChI Key

FVEFRICMTUKAML-UHFFFAOYNA-M

Smiles

[Na+].CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]

InChI

InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)/t13-,14-/m0/s1

Property Name	Value
Molecular Formula	C14H30O4S1
Molecular Weight	294.19
AlogP	4.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	63.6
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H30O4S1

Molecular Weight

294.19

AlogP

4.22

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

63.6

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	139-88-8
NORMAN SUSDAT
FDA SRS	Q1SUG5KBD6
ChemSpider	8440.0

Resources

Reference

CAS NUMBER

139-88-8

NORMAN SUSDAT

FDA SRS

Q1SUG5KBD6

ChemSpider

8440.0

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

7-ETHYL-2-METHYL-4-UNDECANOLSULFATE, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References