EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88668Z33RW
EPA CompTox	DTXSID80956399

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88668Z33RW

EPA CompTox

DTXSID80956399


InChI Key	IWKTVWFSQDLTHC-UHFFFAOYSA-N
Smiles	c1ccccc1N=Nc2nccn2
InChI	InChI=1/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)

InChI Key

IWKTVWFSQDLTHC-UHFFFAOYSA-N

Smiles

c1ccccc1N=Nc2nccn2

InChI

InChI=1/C9H8N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7H,(H,10,11)

Property Name	Value
Molecular Weight	172.07
AlogP	2.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	53.4
Heavy Atoms	13.0

Property Name

Value

Molecular Weight

172.07

AlogP

2.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

53.4

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	93937-75-8
NORMAN SUSDAT
FDA SRS	88668Z33RW
PubChem	72551

Resources

Reference

CAS NUMBER

93937-75-8

NORMAN SUSDAT

FDA SRS

88668Z33RW

PubChem

72551

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-(PHENYLAZO)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References