EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HGG82XE020
EPA CompTox	DTXSID5023617

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HGG82XE020

EPA CompTox

DTXSID5023617


InChI Key	CYFLXLSBHQBMFT-UHFFFAOYSA-N
Smiles	Cc1c(oc(n1)NS(=O)(=O)c2ccc(cc2)N)C
InChI	InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

InChI Key

CYFLXLSBHQBMFT-UHFFFAOYSA-N

Smiles

Cc1c(oc(n1)NS(=O)(=O)c2ccc(cc2)N)C

InChI

InChI=1S/C11H13N3O3S/c1-7-8(2)17-11(13-7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3,(H,13,14)

Property Name	Value
Molecular Formula	C11H13N3O3S1
Molecular Weight	267.07
AlogP	1.67
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	98.22
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H13N3O3S1

Molecular Weight

267.07

AlogP

1.67

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

98.22

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	729-99-7
NORMAN SUSDAT
FDA SRS	HGG82XE020
PubChem	12894
ChemSpider	12361.0

Resources

Reference

CAS NUMBER

729-99-7

NORMAN SUSDAT

FDA SRS

HGG82XE020

PubChem

12894

ChemSpider

12361.0

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

SULFAMOXOLE

Structure

Physicochemical Descriptors

Cross References