EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
EPA CompTox	DTXSID60890040

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

EPA CompTox

DTXSID60890040


InChI Key	YEQDPGNXYXJTLM-UHFFFAOYSA-L
Smiles	[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(OC2=CC=CC(=C2CCCCCCCCCC)S(=O)(=O)[O-])C1CCCCCCCCCC
InChI	InChI=1/C32H50O7S2.2Na/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2;;/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

InChI Key

YEQDPGNXYXJTLM-UHFFFAOYSA-L

Smiles

[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(OC2=CC=CC(=C2CCCCCCCCCC)S(=O)(=O)[O-])C1CCCCCCCCCC

InChI

InChI=1/C32H50O7S2.2Na/c1-3-5-7-9-11-13-15-17-21-27-29(23-19-25-31(27)40(33,34)35)39-30-24-20-26-32(41(36,37)38)28(30)22-18-16-14-12-10-8-6-4-2;;/h19-20,23-26H,3-18,21-22H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C32H50O7S2
Molecular Weight	654.26
AlogP	2.66
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	22.0
Polar Surface Area	123.63
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C32H50O7S2

Molecular Weight

654.26

AlogP

2.66

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

22.0

Polar Surface Area

123.63

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	70146-13-3
NORMAN SUSDAT
PubChem	23366630

Resources

Reference

CAS NUMBER

70146-13-3

NORMAN SUSDAT

PubChem

23366630

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

DISODIUM OXYBIS[DECYLBENZENESULPHONATE]

Structure

Physicochemical Descriptors

Cross References