EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8SXL21GVKG
EPA CompTox	DTXSID50189470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8SXL21GVKG

EPA CompTox

DTXSID50189470


InChI Key	GWVCIJWBGGVDJJ-UHFFFAOYSA-N
Smiles	CC(=O)N(c1c(nccn1)OC)S(=O)(=O)c2ccc(cc2)N
InChI	InChI=1S/C13H14N4O4S/c1-9(18)17(12-13(21-2)16-8-7-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

InChI Key

GWVCIJWBGGVDJJ-UHFFFAOYSA-N

Smiles

CC(=O)N(c1c(nccn1)OC)S(=O)(=O)c2ccc(cc2)N

InChI

InChI=1S/C13H14N4O4S/c1-9(18)17(12-13(21-2)16-8-7-15-12)22(19,20)11-5-3-10(14)4-6-11/h3-8H,14H2,1-2H3

Property Name	Value
Molecular Formula	C13H14N4O4S1
Molecular Weight	322.07
AlogP	0.81
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	115.48
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H14N4O4S1

Molecular Weight

322.07

AlogP

0.81

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

115.48

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3590-05-4
NORMAN SUSDAT
FDA SRS	8SXL21GVKG
PubChem	19175
ChemSpider	18094.0

Resources

Reference

CAS NUMBER

3590-05-4

NORMAN SUSDAT

FDA SRS

8SXL21GVKG

PubChem

19175

ChemSpider

18094.0

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

ACETYL SULFAMETHOXYPYRAZINE

Structure

Physicochemical Descriptors

Cross References