EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	43XC2TRN2R
EPA CompTox	DTXSID50160183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

43XC2TRN2R

EPA CompTox

DTXSID50160183


InChI Key	RLNLIVBLEZDLMZ-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)Nc1cc2c(cn[nH]2)cc1
InChI	InChI=1S/C13H12N4O2S/c14-10-2-5-12(6-3-10)20(18,19)17-11-4-1-9-8-15-16-13(9)7-11/h1-8,17H,14H2,(H,15,16)

InChI Key

RLNLIVBLEZDLMZ-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)S(=O)(=O)Nc1cc2c(cn[nH]2)cc1

InChI

InChI=1S/C13H12N4O2S/c14-10-2-5-12(6-3-10)20(18,19)17-11-4-1-9-8-15-16-13(9)7-11/h1-8,17H,14H2,(H,15,16)

Property Name	Value
Molecular Formula	C13H12N4O2S1
Molecular Weight	288.07
AlogP	1.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	100.87
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H12N4O2S1

Molecular Weight

288.07

AlogP

1.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

100.87

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	13744-68-8
NORMAN SUSDAT
FDA SRS	43XC2TRN2R
PubChem	83696
ChemSpider	75519.0

Resources

Reference

CAS NUMBER

13744-68-8

NORMAN SUSDAT

FDA SRS

43XC2TRN2R

PubChem

83696

ChemSpider

75519.0

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

6-SULFANILAMIDOINDAZOLE

Structure

Physicochemical Descriptors

Cross References