EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9067510

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9067510


InChI Key	BMHQBXUGLBYQIN-UHFFFAOYSA-N
Smiles	COc1cc(ccc1)c1c(n(n2c(nc(c2c2cccc(OC)c2)c2cccc(OC)c2)c2c(Cl)cccc2)c(n1)c1ccccc1Cl)c1cccc(OC)c1
InChI	InChI=1S/C46H36Cl2N4O4/c1-53-33-17-9-13-29(25-33)41-43(31-15-11-19-35(27-31)55-3)51(45(49-41)37-21-5-7-23-39(37)47)52-44(32-16-12-20-36(28-32)56-4)42(30-14-10-18-34(26-30)54-2)50-46(52)38-22-6-8-24-40(38)48/h5-28H,1-4H3

InChI Key

BMHQBXUGLBYQIN-UHFFFAOYSA-N

Smiles

COc1cc(ccc1)c1c(n(n2c(nc(c2c2cccc(OC)c2)c2cccc(OC)c2)c2c(Cl)cccc2)c(n1)c1ccccc1Cl)c1cccc(OC)c1

InChI

InChI=1S/C46H36Cl2N4O4/c1-53-33-17-9-13-29(25-33)41-43(31-15-11-19-35(27-31)55-3)51(45(49-41)37-21-5-7-23-39(37)47)52-44(32-16-12-20-36(28-32)56-4)42(30-14-10-18-34(26-30)54-2)50-46(52)38-22-6-8-24-40(38)48/h5-28H,1-4H3

Property Name	Value
Molecular Formula	C46H36Cl2N4O4
Molecular Weight	778.21
AlogP	11.73
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	72.56
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C46H36Cl2N4O4

Molecular Weight

778.21

AlogP

11.73

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

72.56

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	29777-36-4
NORMAN SUSDAT
PubChem	122478
ChemSpider	109202.0

Resources

Reference

CAS NUMBER

29777-36-4

NORMAN SUSDAT

PubChem

122478

ChemSpider

109202.0

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

1,1'-BI-1H-IMIDAZOLE, 2,2'-BIS(2-CHLOROPHENYL)-4,4',5,5'-TETRAKIS(3-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References