EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9K98HZI4W8
EPA CompTox	DTXSID90891444

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9K98HZI4W8

EPA CompTox

DTXSID90891444


InChI Key	DQWIIKBKAIPUPY-UHFFFAOYSA-N
Smiles	C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC
InChI	InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

InChI Key

DQWIIKBKAIPUPY-UHFFFAOYSA-N

Smiles

C(C)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(cc(n1)OC)OC

InChI

InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

Property Name	Value
Molecular Formula	C14H16N4O5S1
Molecular Weight	352.08
AlogP	1.9
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	123.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H16N4O5S1

Molecular Weight

352.08

AlogP

1.9

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

123.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	24341-30-8
NORMAN SUSDAT
FDA SRS	9K98HZI4W8
PubChem	168167
ChemSpider	147099.0

Resources

Reference

CAS NUMBER

24341-30-8

NORMAN SUSDAT

FDA SRS

9K98HZI4W8

PubChem

168167

ChemSpider

147099.0

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

N4-ACETYLSULFADIMETHOXINE

Structure

Physicochemical Descriptors

Cross References