EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FB6H0KNM39
EPA CompTox	DTXSID3041615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FB6H0KNM39

EPA CompTox

DTXSID3041615


InChI Key	AFIIBUOYKYSPKB-UHFFFAOYSA-N
Smiles	CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1
InChI	InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)

InChI Key

AFIIBUOYKYSPKB-UHFFFAOYSA-N

Smiles

CSc1nc(NC(C)C)nc(N=[N+]=[N-])n1

InChI

InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)

Property Name	Value
Molecular Formula	C7H11N7S1
Molecular Weight	225.08
AlogP	1.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	102.69
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H11N7S1

Molecular Weight

225.08

AlogP

1.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

102.69

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	4658-28-0
NORMAN SUSDAT
FDA SRS	FB6H0KNM39
PubChem	5756385
ChemSpider	2297441.0

Resources

Reference

CAS NUMBER

4658-28-0

NORMAN SUSDAT

FDA SRS

FB6H0KNM39

PubChem

5756385

ChemSpider

2297441.0

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

AZIPROTRYNE

Structure

Physicochemical Descriptors

Cross References