EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20237073

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20237073


InChI Key	MWSOKXYCUANAAM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCS(=O)(=O)C1=CC=CC(=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC(=CC=C1)S(=O)(=O)CCCCCCCCCCCC
InChI	InChI=1S/C42H60N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-29-51(47,48)35-27-23-25-33(31-35)39-37-38(42(46)43-39)40(44-41(37)45)34-26-24-28-36(32-34)52(49,50)30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32H,3-22,29-30H2,1-2H3,(H,43,46)(H,44,45)

InChI Key

MWSOKXYCUANAAM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCS(=O)(=O)C1=CC=CC(=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC(=CC=C1)S(=O)(=O)CCCCCCCCCCCC

InChI

InChI=1S/C42H60N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-29-51(47,48)35-27-23-25-33(31-35)39-37-38(42(46)43-39)40(44-41(37)45)34-26-24-28-36(32-34)52(49,50)30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32H,3-22,29-30H2,1-2H3,(H,43,46)(H,44,45)

Property Name	Value
Molecular Formula	C42H60N2O6S2
Molecular Weight	752.39
AlogP	10.92
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	133.46
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C42H60N2O6S2

Molecular Weight

752.39

AlogP

10.92

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

133.46

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	884862-07-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

884862-07-1

NORMAN SUSDAT

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

PYRROLO[3,4-C]PYRROLE-1,4-DIONE, 3,6-BIS[3-(DODECYLSULFONYL)PHENYL]-2,5-DIHYDRO- .

Structure

Physicochemical Descriptors

Cross References