EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P8RUP852UG
EPA CompTox	DTXSID00185361

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P8RUP852UG

EPA CompTox

DTXSID00185361


InChI Key	JYEFXNUTHWKKGY-UHFFFAOYSA-N
Smiles	Nc1c(cc(cc1)C(=O)c1cccs1)[N+](=O)[O-]
InChI	InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2

InChI Key

JYEFXNUTHWKKGY-UHFFFAOYSA-N

Smiles

Nc1c(cc(cc1)C(=O)c1cccs1)[N+](=O)[O-]

InChI

InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2

Property Name	Value
Molecular Formula	C11H8N2O3S1
Molecular Weight	248.03
AlogP	2.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	86.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H8N2O3S1

Molecular Weight

248.03

AlogP

2.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

86.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	31431-30-8
NORMAN SUSDAT
FDA SRS	P8RUP852UG
PubChem	2832020
ChemSpider	2109742.0

Resources

Reference

CAS NUMBER

31431-30-8

NORMAN SUSDAT

FDA SRS

P8RUP852UG

PubChem

2832020

ChemSpider

2109742.0

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

2-(4-AMINO-3-NITROBENZOYL)THIOPHENE

Structure

Physicochemical Descriptors

Cross References