EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q64Q9N6Q6O
EPA CompTox	DTXSID60145608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q64Q9N6Q6O

EPA CompTox

DTXSID60145608


InChI Key	ABBQGOCHXSPKHJ-UHFFFAOYSA-N
Smiles	Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c(N)c1
InChI	InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

InChI Key

ABBQGOCHXSPKHJ-UHFFFAOYSA-N

Smiles

Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c(N)c1

InChI

InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)

Property Name	Value
Molecular Formula	C12H13N5O2S1
Molecular Weight	291.08
AlogP	1.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	136.92
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H13N5O2S1

Molecular Weight

291.08

AlogP

1.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

136.92

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	103-12-8
NORMAN SUSDAT
FDA SRS	Q64Q9N6Q6O
PubChem	66895
ChemSpider	60257.0

Resources

Reference

CAS NUMBER

103-12-8

NORMAN SUSDAT

FDA SRS

Q64Q9N6Q6O

PubChem

66895

ChemSpider

60257.0

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

SULFAMIDOCHRYSOIDINE

Structure

Physicochemical Descriptors

Cross References