EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U60U6P08SP

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U60U6P08SP


InChI Key	SRQKTCXJCCHINN-WCIBSUBMSA-N
Smiles	CSCC1CN(N=C/c2ccc(o2)[N+]([O-])=O)C(=O)O1
InChI	InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4-

InChI Key

SRQKTCXJCCHINN-WCIBSUBMSA-N

Smiles

CSCC1CN(N=C/c2ccc(o2)[N+]([O-])=O)C(=O)O1

InChI

InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3/b11-4-

Property Name	Value
Molecular Formula	C10H11N3O5S1
Molecular Weight	285.04
AlogP	1.71
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	98.18
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C10H11N3O5S1

Molecular Weight

285.04

AlogP

1.71

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

98.18

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	4936-47-4
NORMAN SUSDAT
FDA SRS	U60U6P08SP
PubChem	6507267
ChemSpider	5005997.0

Resources

Reference

CAS NUMBER

4936-47-4

NORMAN SUSDAT

FDA SRS

U60U6P08SP

PubChem

6507267

ChemSpider

5005997.0

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

NIFURATEL

Structure

Physicochemical Descriptors

Cross References