EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PRE5B7RF4R
EPA CompTox	DTXSID80192679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PRE5B7RF4R

EPA CompTox

DTXSID80192679


InChI Key	GKTKCGAOXFHFTD-UHFFFAOYSA-N
Smiles	Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H7N3O4S2/c10-9-11-5-8(17-9)18(15,16)7-3-1-6(2-4-7)12(13)14/h1-5H,(H2,10,11)

InChI Key

GKTKCGAOXFHFTD-UHFFFAOYSA-N

Smiles

Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H7N3O4S2/c10-9-11-5-8(17-9)18(15,16)7-3-1-6(2-4-7)12(13)14/h1-5H,(H2,10,11)

Property Name	Value
Molecular Formula	C9H7N3O4S2
Molecular Weight	284.99
AlogP	1.3
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	116.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H7N3O4S2

Molecular Weight

284.99

AlogP

1.3

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

116.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	39565-05-4
NORMAN SUSDAT
FDA SRS	PRE5B7RF4R
PubChem	1535
ChemSpider	1481.0

Resources

Reference

CAS NUMBER

39565-05-4

NORMAN SUSDAT

FDA SRS

PRE5B7RF4R

PubChem

1535

ChemSpider

1481.0

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...

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Last update: Monday, 3 November 2025

THIAZOLE, 2-AMINO-5-(P-NITROPHENYLSULFONYL)-

Structure

Physicochemical Descriptors

Cross References