EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9DBA0SBB0L
EPA CompTox	DTXSID1044562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9DBA0SBB0L

EPA CompTox

DTXSID1044562


InChI Key	LQJVOKWHGUAUHK-UHFFFAOYSA-L
Smiles	[Na+].[Na+].Nc1c2c(cc(c1)S(=O)(=O)[O-])C=C(C(=NNc1ccccc1)C2=O)S(=O)(=O)[O-]
InChI	InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)/b19-15+

InChI Key

LQJVOKWHGUAUHK-UHFFFAOYSA-L

Smiles

[Na+].[Na+].Nc1c2c(cc(c1)S(=O)(=O)[O-])C=C(C(=NNc1ccccc1)C2=O)S(=O)(=O)[O-]

InChI

InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,18H,17H2,(H,21,22,23)(H,24,25,26)/b19-15+

Property Name	Value
Molecular Formula	C16H13N3O7S2
Molecular Weight	423.02
AlogP	1.41
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	176.22
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H13N3O7S2

Molecular Weight

423.02

AlogP

1.41

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

176.22

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	3567-66-6
NORMAN SUSDAT
FDA SRS	9DBA0SBB0L
PubChem	102059990
ChemSpider	7844604.0

Resources

Reference

CAS NUMBER

3567-66-6

NORMAN SUSDAT

FDA SRS

9DBA0SBB0L

PubChem

102059990

ChemSpider

7844604.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

D&C RED NO. 33

Structure

Physicochemical Descriptors

Cross References