EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2A9HS5E9L7
EPA CompTox	DTXSID5041273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2A9HS5E9L7

EPA CompTox

DTXSID5041273


InChI Key	TYCNXOAPQGVAQU-UHFFFAOYSA-N
Smiles	OC(=O)C1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O
InChI	InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)

InChI Key

TYCNXOAPQGVAQU-UHFFFAOYSA-N

Smiles

OC(=O)C1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O

InChI

InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)

Property Name	Value
Molecular Formula	C10H8N2O6S1
Molecular Weight	284.01
AlogP	0.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	124.34
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H8N2O6S1

Molecular Weight

284.01

AlogP

0.11

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

124.34

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	118-47-8
NORMAN SUSDAT
FDA SRS	2A9HS5E9L7
PubChem	67045
ChemSpider	60396.0

Resources

Reference

CAS NUMBER

118-47-8

NORMAN SUSDAT

FDA SRS

2A9HS5E9L7

PubChem

67045

ChemSpider

60396.0

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

PYRAZOLONE T

Structure

Physicochemical Descriptors

Cross References