EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X033PDI962
EPA CompTox	DTXSID50187653

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X033PDI962

EPA CompTox

DTXSID50187653


InChI Key	SYCHUQUJURZQMO-UHFFFAOYSA-N
Smiles	O=C(NC1=NC=CS1)C2=C(O)C=3C=CC=CC3S(=O)(=O)N2C
InChI	InChI=1/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)

InChI Key

SYCHUQUJURZQMO-UHFFFAOYSA-N

Smiles

O=C(NC1=NC=CS1)C2=C(O)C=3C=CC=CC3S(=O)(=O)N2C

InChI

InChI=1/C13H11N3O4S2/c1-16-10(12(18)15-13-14-6-7-21-13)11(17)8-4-2-3-5-9(8)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)

Property Name	Value
Molecular Formula	C13H11N3O4S2
Molecular Weight	337.02
AlogP	2.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	103.09
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H11N3O4S2

Molecular Weight

337.02

AlogP

2.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

103.09

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	34042-85-8
NORMAN SUSDAT
FDA SRS	X033PDI962
PubChem	54682951

Resources

Reference

CAS NUMBER

34042-85-8

NORMAN SUSDAT

FDA SRS

X033PDI962

PubChem

54682951

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

SUDOXICAM

Structure

Physicochemical Descriptors

Cross References