EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID2074902

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID2074902


InChI Key	FOTPMSCWVSZTND-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC=C(SCCCCCCCCCCCCCCCCCC)C=C1
InChI	InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,55,58)(H,56,57)

InChI Key

FOTPMSCWVSZTND-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC=C(SCCCCCCCCCCCCCCCCCC)C=C1

InChI

InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,55,58)(H,56,57)

Property Name	Value
Molecular Formula	C54H84N2O2S2
Molecular Weight	856.6
AlogP	18.46
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	38.0
Polar Surface Area	65.18
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C54H84N2O2S2

Molecular Weight

856.6

AlogP

18.46

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

38.0

Polar Surface Area

65.18

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	247089-62-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

247089-62-9

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,2,5-DIHYDRO-3,6-BIS(4-(OCTADECYLTHIO)PHENYL)- .

Structure

Physicochemical Descriptors

Cross References