EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FQ07TOI8GZ
EPA CompTox	DTXSID6063858

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FQ07TOI8GZ

EPA CompTox

DTXSID6063858


InChI Key	JJWCTKUQWXYIIU-UHFFFAOYSA-N
Smiles	NC(=Nc1nc2c([nH]1)cccc2)N
InChI	InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)

InChI Key

JJWCTKUQWXYIIU-UHFFFAOYSA-N

Smiles

NC(=Nc1nc2c([nH]1)cccc2)N

InChI

InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H9N5
Molecular Weight	175.09
AlogP	0.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	90.58
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H9N5

Molecular Weight

175.09

AlogP

0.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

90.58

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5418-95-1
NORMAN SUSDAT
FDA SRS	FQ07TOI8GZ
PubChem	36149
ChemSpider	33244.0

Resources

Reference

CAS NUMBER

5418-95-1

NORMAN SUSDAT

FDA SRS

FQ07TOI8GZ

PubChem

36149

ChemSpider

33244.0

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

GUANIDINE, 1H-BENZIMIDAZOL-2-YL-

Structure

Physicochemical Descriptors

Cross References