EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8YPH367A35
EPA CompTox	DTXSID90201089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8YPH367A35

EPA CompTox

DTXSID90201089


InChI Key	MVUSOHDADIYAKW-UHFFFAOYSA-N
Smiles	Nc1c(cc(cc1)S(=O)(=O)Nc1ccccc1)[N+](=O)[O-]
InChI	InChI=1S/C12H11N3O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H,13H2

InChI Key

MVUSOHDADIYAKW-UHFFFAOYSA-N

Smiles

Nc1c(cc(cc1)S(=O)(=O)Nc1ccccc1)[N+](=O)[O-]

InChI

InChI=1S/C12H11N3O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H,13H2

Property Name	Value
Molecular Formula	C12H11N3O4S1
Molecular Weight	293.05
AlogP	1.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	115.33
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H11N3O4S1

Molecular Weight

293.05

AlogP

1.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

115.33

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	53050-32-1
NORMAN SUSDAT
FDA SRS	8YPH367A35
PubChem	104392
ChemSpider	94241.0

Resources

Reference

CAS NUMBER

53050-32-1

NORMAN SUSDAT

FDA SRS

8YPH367A35

PubChem

104392

ChemSpider

94241.0

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

3-NITRO-N-PHENYLSULPHANILAMIDE

Structure

Physicochemical Descriptors

Cross References