EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q6K46G80ZD
EPA CompTox	DTXSID3022039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q6K46G80ZD

EPA CompTox

DTXSID3022039


InChI Key	RNIPJYFZGXJSDD-UHFFFAOYSA-N
Smiles	[nH]1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)

InChI Key

RNIPJYFZGXJSDD-UHFFFAOYSA-N

Smiles

[nH]1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H16N2/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H,(H,22,23)

Property Name	Value
Molecular Formula	C21H16N2
Molecular Weight	296.13
AlogP	5.41
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	28.68
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H16N2

Molecular Weight

296.13

AlogP

5.41

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

28.68

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	484-47-9
NORMAN SUSDAT
FDA SRS	Q6K46G80ZD
PubChem	10232
ChemSpider	9815.0

Resources

Reference

CAS NUMBER

484-47-9

NORMAN SUSDAT

FDA SRS

Q6K46G80ZD

PubChem

10232

ChemSpider

9815.0

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

2,4,5-TRIPHENYLIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References