EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HS85DS2SP
EPA CompTox	DTXSID30183976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HS85DS2SP

EPA CompTox

DTXSID30183976


InChI Key	YROIEOIEMOCPOS-UHFFFAOYSA-N
Smiles	CCOc1ccccc1c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCC)cccc1)c1ccccc1)c1ccccc1
InChI	InChI=1S/C46H38N4O2/c1-3-51-39-31-19-17-29-37(39)45-47-43(35-25-13-7-14-26-35)44(36-27-15-8-16-28-36)50(45)46(38-30-18-20-32-40(38)52-4-2)48-41(33-21-9-5-10-22-33)42(49-46)34-23-11-6-12-24-34/h5-32H,3-4H2,1-2H3

InChI Key

YROIEOIEMOCPOS-UHFFFAOYSA-N

Smiles

CCOc1ccccc1c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1c(OCC)cccc1)c1ccccc1)c1ccccc1

InChI

InChI=1S/C46H38N4O2/c1-3-51-39-31-19-17-29-37(39)45-47-43(35-25-13-7-14-26-35)44(36-27-15-8-16-28-36)50(45)46(38-30-18-20-32-40(38)52-4-2)48-41(33-21-9-5-10-22-33)42(49-46)34-23-11-6-12-24-34/h5-32H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C46H38N4O2
Molecular Weight	678.3
AlogP	10.33
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	11.0
Polar Surface Area	61.0
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C46H38N4O2

Molecular Weight

678.3

AlogP

10.33

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

11.0

Polar Surface Area

61.0

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	29864-18-4
NORMAN SUSDAT
FDA SRS	4HS85DS2SP
PubChem	122495
ChemSpider	109215.0

Resources

Reference

CAS NUMBER

29864-18-4

NORMAN SUSDAT

FDA SRS

4HS85DS2SP

PubChem

122495

ChemSpider

109215.0

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...

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Last update: Monday, 3 November 2025

2-(2-ETHOXYPHENYL)-1-(2-(2-ETHOXYPHENYL)-4,5-DIPHENYL-2H-IMIDAZOL-2-YL)-4,5-DIPHENYL-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References