EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EL4J65DX4B
EPA CompTox	DTXSID70171852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EL4J65DX4B

EPA CompTox

DTXSID70171852


InChI Key	WOTJLXVSBKKTTH-UHFFFAOYSA-N
Smiles	CC(=O)N(c1cc(C)on1)S(=O)(=O)c1ccc(N)cc1
InChI	InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15(9(2)16)20(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3

InChI Key

WOTJLXVSBKKTTH-UHFFFAOYSA-N

Smiles

CC(=O)N(c1cc(C)on1)S(=O)(=O)c1ccc(N)cc1

InChI

InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15(9(2)16)20(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3

Property Name	Value
Molecular Formula	C12H13N3O4S1
Molecular Weight	295.06
AlogP	1.31
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	106.5
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H13N3O4S1

Molecular Weight

295.06

AlogP

1.31

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

106.5

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	18607-98-2
NORMAN SUSDAT
FDA SRS	EL4J65DX4B
PubChem	87725
ChemSpider	79144.0

Resources

Reference

CAS NUMBER

18607-98-2

NORMAN SUSDAT

FDA SRS

EL4J65DX4B

PubChem

87725

ChemSpider

79144.0

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

N(1)-ACETYLSULFAMETHOXAZOLE

Structure

Physicochemical Descriptors

Cross References