EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QT35T5T35Q
EPA CompTox	DTXSID4045898

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QT35T5T35Q

EPA CompTox

DTXSID4045898


InChI Key	GWBPFRGXNGPPMF-UHFFFAOYSA-N
Smiles	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI	InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)

InChI Key

GWBPFRGXNGPPMF-UHFFFAOYSA-N

Smiles

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)

Property Name	Value
Molecular Formula	C14H13N3O5S1
Molecular Weight	335.06
AlogP	3.0
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	121.9
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H13N3O5S1

Molecular Weight

335.06

AlogP

3.0

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

121.9

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	122-16-7
NORMAN SUSDAT
FDA SRS	QT35T5T35Q
PubChem	5334
ChemSpider	5143.0

Resources

Reference

CAS NUMBER

122-16-7

NORMAN SUSDAT

FDA SRS

QT35T5T35Q

PubChem

5334

ChemSpider

5143.0

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

SULFANITRAN

Structure

Physicochemical Descriptors

Cross References