EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3069227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3069227


InChI Key	NHACXHBSASNCCK-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2ccc(cc2)C(=C2C=CC(=Nc3cccc(C)c3)C=C2)c2ccc(Nc3cccc(C)c3)cc2)ccc1
InChI	InChI=1S/C40H35N3/c1-28-7-4-10-37(25-28)41-34-19-13-31(14-20-34)40(32-15-21-35(22-16-32)42-38-11-5-8-29(2)26-38)33-17-23-36(24-18-33)43-39-12-6-9-30(3)27-39/h4-27,41-42H,1-3H3

InChI Key

NHACXHBSASNCCK-UHFFFAOYSA-N

Smiles

Cc1cc(Nc2ccc(cc2)C(=C2C=CC(=Nc3cccc(C)c3)C=C2)c2ccc(Nc3cccc(C)c3)cc2)ccc1

InChI

InChI=1S/C40H35N3/c1-28-7-4-10-37(25-28)41-34-19-13-31(14-20-34)40(32-15-21-35(22-16-32)42-38-11-5-8-29(2)26-38)33-17-23-36(24-18-33)43-39-12-6-9-30(3)27-39/h4-27,41-42H,1-3H3

Property Name	Value
Molecular Formula	C40H35N3
Molecular Weight	557.28
AlogP	10.8
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	36.42
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C40H35N3

Molecular Weight

557.28

AlogP

10.8

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

36.42

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	58104-34-0
NORMAN SUSDAT
PubChem	171636
ChemSpider	150041.0

Resources

Reference

CAS NUMBER

58104-34-0

NORMAN SUSDAT

PubChem

171636

ChemSpider

150041.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENAMINE, N-[4-[BIS[4-[(3-METHYLPHENYL)AMINO]PHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]-3-METHYL-

Structure

Physicochemical Descriptors

Cross References