EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2071651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2071651


InChI Key	IMRULEJVIHQQKE-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1c1c(SCCSc2c(cccc2)N2C(=O)C=CC2=O)cccc1
InChI	InChI=1S/C22H16N2O4S2/c25-19-9-10-20(26)23(19)15-5-1-3-7-17(15)29-13-14-30-18-8-4-2-6-16(18)24-21(27)11-12-22(24)28/h1-12H,13-14H2

InChI Key

IMRULEJVIHQQKE-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1c1c(SCCSc2c(cccc2)N2C(=O)C=CC2=O)cccc1

InChI

InChI=1S/C22H16N2O4S2/c25-19-9-10-20(26)23(19)15-5-1-3-7-17(15)29-13-14-30-18-8-4-2-6-16(18)24-21(27)11-12-22(24)28/h1-12H,13-14H2

Property Name	Value
Molecular Formula	C22H16N2O4S2
Molecular Weight	436.06
AlogP	3.43
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	74.76
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H16N2O4S2

Molecular Weight

436.06

AlogP

3.43

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

74.76

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	68555-54-4
NORMAN SUSDAT
PubChem	110539
ChemSpider	95569.0

Resources

Reference

CAS NUMBER

68555-54-4

NORMAN SUSDAT

PubChem

110539

ChemSpider

95569.0

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

1H-PYRROLE-2,5-DIONE, 1,1'-[1,2-ETHANEDIYLBIS(THIO-2,1-PHENYLENE)]BIS-

Structure

Physicochemical Descriptors

Cross References