EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5EOG8KQT0Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5EOG8KQT0Y


InChI Key	URNFTLVCQLRCMN-UHFFFAOYSA-N
Smiles	Cc1cccc2c1NC(=O)C2(c3ccc(O[S](O)(=O)=O)cc3)c4ccc(O[S](O)(=O)=O)cc4;[Na+].[Na+].Cc1cccc2c1NC(=O)C2(c3ccc(O[S]([O-])(=O)=O)cc3)c4ccc(O[S]([O-])(=O)=O)cc4
InChI	InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)

InChI Key

URNFTLVCQLRCMN-UHFFFAOYSA-N

Smiles

Cc1cccc2c1NC(=O)C2(c3ccc(O[S](O)(=O)=O)cc3)c4ccc(O[S](O)(=O)=O)cc4;[Na+].[Na+].Cc1cccc2c1NC(=O)C2(c3ccc(O[S]([O-])(=O)=O)cc3)c4ccc(O[S]([O-])(=O)=O)cc4

InChI

InChI=1S/C21H17NO9S2/c1-13-3-2-4-18-19(13)22-20(23)21(18,14-5-9-16(10-6-14)30-32(24,25)26)15-7-11-17(12-8-15)31-33(27,28)29/h2-12H,1H3,(H,22,23)(H,24,25,26)(H,27,28,29)

Property Name	Value
Molecular Formula	C21H17N1O9S2
Molecular Weight	491.03
AlogP	3.29
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	159.79
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H17N1O9S2

Molecular Weight

491.03

AlogP

3.29

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

159.79

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	54935-03-4
NORMAN SUSDAT
FDA SRS	5EOG8KQT0Y

Resources

Reference

CAS NUMBER

54935-03-4

NORMAN SUSDAT

FDA SRS

5EOG8KQT0Y

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

SULISATIN

Structure

Physicochemical Descriptors

Cross References