EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40945981

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40945981


InChI Key	HPQZHRVFWDLPEY-UHFFFAOYSA-N
Smiles	N1=C(C=2C=CC=CC2)N(NN1C=3C=CC=CC3)C4=CC=C(C=C4OC)C=5C=CC(=C(OC)C5)N6NN(N=C6C=7C=CC=CC7)C=8C=CC=CC8
InChI	InChI=1/C40H34N8O2/c1-49-37-27-31(23-25-35(37)45-39(29-15-7-3-8-16-29)41-47(43-45)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)46-40(30-17-9-4-10-18-30)42-48(44-46)34-21-13-6-14-22-34/h3-28,43-44H,1-2H3

InChI Key

HPQZHRVFWDLPEY-UHFFFAOYSA-N

Smiles

N1=C(C=2C=CC=CC2)N(NN1C=3C=CC=CC3)C4=CC=C(C=C4OC)C=5C=CC(=C(OC)C5)N6NN(N=C6C=7C=CC=CC7)C=8C=CC=CC8

InChI

InChI=1/C40H34N8O2/c1-49-37-27-31(23-25-35(37)45-39(29-15-7-3-8-16-29)41-47(43-45)33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)46-40(30-17-9-4-10-18-30)42-48(44-46)34-21-13-6-14-22-34/h3-28,43-44H,1-2H3

Property Name	Value
Molecular Formula	C40H34N8O2
Molecular Weight	658.28
AlogP	7.59
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	80.2
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C40H34N8O2

Molecular Weight

658.28

AlogP

7.59

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

80.2

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	23305-71-7
NORMAN SUSDAT
PubChem	90060

Resources

Reference

CAS NUMBER

23305-71-7

NORMAN SUSDAT

PubChem

90060

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

1,1'-(3,3'-DIMETHOXY-4,4'-BIPHENYLYLENE)BIS[3,5-DIPHENYLFORMAZANE]

Structure

Physicochemical Descriptors

Cross References