EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID7074589

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID7074589


InChI Key	NYJLYPLYQOSAOY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C1=C2C(=O)NC(=C2C(=O)N1)C1=CC=C(C=C1)C1=CC=CC=C1
InChI	InChI=1S/C42H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-36-29-27-35(28-30-36)40-38-37(41(45)44-40)39(43-42(38)46)34-25-23-33(24-26-34)32-21-18-17-19-22-32/h17-19,21-30H,2-16,20,31H2,1H3,(H,43,46)(H,44,45)

InChI Key

NYJLYPLYQOSAOY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C42H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-36-29-27-35(28-30-36)40-38-37(41(45)44-40)39(43-42(38)46)34-25-23-33(24-26-34)32-21-18-17-19-22-32/h17-19,21-30H,2-16,20,31H2,1H3,(H,43,46)(H,44,45)

Property Name	Value
Molecular Formula	C42H52N2O2S
Molecular Weight	648.37
AlogP	12.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	65.18
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H52N2O2S

Molecular Weight

648.37

AlogP

12.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

65.18

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	960522-89-8
NORMAN SUSDAT
PubChem	135565144

Resources

Reference

CAS NUMBER

960522-89-8

NORMAN SUSDAT

PubChem

135565144

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

3-[4-(OCTADECYLTHIO)PHENYL]-6-([1,1'-BIPHENYL]-4-YL)-2,5 DIHYDROPYRROLO[3,4-C]PYRROLE-1,4-DIONE

Structure

Physicochemical Descriptors

Cross References