EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4321510DG9
EPA CompTox	DTXSID3024491

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4321510DG9

EPA CompTox

DTXSID3024491


InChI Key	GPNAVOJCQIEKQF-UHFFFAOYSA-N
Smiles	Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
InChI	InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)

InChI Key

GPNAVOJCQIEKQF-UHFFFAOYSA-N

Smiles

Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)

Property Name	Value
Molecular Formula	C7H5N3O2S1
Molecular Weight	195.01
AlogP	1.62
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	82.78
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H5N3O2S1

Molecular Weight

195.01

AlogP

1.62

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

82.78

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	6285-57-0
NORMAN SUSDAT
FDA SRS	4321510DG9
PubChem	22704
ChemSpider	7726.0

Resources

Reference

CAS NUMBER

6285-57-0

NORMAN SUSDAT

FDA SRS

4321510DG9

PubChem

22704

ChemSpider

7726.0

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-AMINO-6-NITROBENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References