EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6T49VF3MMX
EPA CompTox	DTXSID7071652

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6T49VF3MMX

EPA CompTox

DTXSID7071652


InChI Key	RNSJLHIBGRARKK-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1c1cccc(c1)S(=O)(=O)c1cc(ccc1)N1C(=O)C=CC1=O
InChI	InChI=1S/C20H12N2O6S/c23-17-7-8-18(24)21(17)13-3-1-5-15(11-13)29(27,28)16-6-2-4-14(12-16)22-19(25)9-10-20(22)26/h1-12H

InChI Key

RNSJLHIBGRARKK-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1c1cccc(c1)S(=O)(=O)c1cc(ccc1)N1C(=O)C=CC1=O

InChI

InChI=1S/C20H12N2O6S/c23-17-7-8-18(24)21(17)13-3-1-5-15(11-13)29(27,28)16-6-2-4-14(12-16)22-19(25)9-10-20(22)26/h1-12H

Property Name	Value
Molecular Formula	C20H12N2O6S1
Molecular Weight	408.04
AlogP	1.38
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	108.9
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H12N2O6S1

Molecular Weight

408.04

AlogP

1.38

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

108.9

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68555-55-5
NORMAN SUSDAT
FDA SRS	6T49VF3MMX
PubChem	110540
ChemSpider	95570.0

Resources

Reference

CAS NUMBER

68555-55-5

NORMAN SUSDAT

FDA SRS

6T49VF3MMX

PubChem

110540

ChemSpider

95570.0

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'-(SULFONYLDI-3,1-PHENYLENE)BIS-

Structure

Physicochemical Descriptors

Cross References