EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID1057587

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID1057587


InChI Key	OIRUSFZUWGSDMR-UHFFFAOYSA-L
Smiles	[Na+].CCCCCCCCCCCCc1c(Oc2c(CCCCCCCCCCCC)c(ccc2)S(=O)(=O)[O-])cccc1S(=O)(=O)O
InChI	InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)

InChI Key

OIRUSFZUWGSDMR-UHFFFAOYSA-L

Smiles

[Na+].CCCCCCCCCCCCc1c(Oc2c(CCCCCCCCCCCC)c(ccc2)S(=O)(=O)[O-])cccc1S(=O)(=O)O

InChI

InChI=1S/C36H58O7S2/c1-3-5-7-9-11-13-15-17-19-21-25-31-33(27-23-29-35(31)44(37,38)39)43-34-28-24-30-36(45(40,41)42)32(34)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3,(H,37,38,39)(H,40,41,42)

Property Name	Value
Molecular Formula	C36H58O7S2
Molecular Weight	666.36
AlogP	10.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	117.97
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C36H58O7S2

Molecular Weight

666.36

AlogP

10.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

117.97

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	25167-32-2
NORMAN SUSDAT
PubChem	92132570
ChemSpider	32696553.0

Resources

Reference

CAS NUMBER

25167-32-2

NORMAN SUSDAT

PubChem

92132570

ChemSpider

32696553.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, OXYBIS[DODECYL-, SODIUM SALT (1:2)

Structure

Physicochemical Descriptors

Cross References