EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071337

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071337


InChI Key	WLTXMUDEAUCYGL-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1N=NC2=CC=C(C=C2C)C3(C4=CC=C(N=NC5=CC(=CC=C5O)CCCC)C(=C4)C)CCCCC3)CCCC
InChI	InChI=1/C40H48N4O2/c1-5-7-12-30-14-20-38(45)36(26-30)43-41-34-18-16-32(24-28(34)3)40(22-10-9-11-23-40)33-17-19-35(29(4)25-33)42-44-37-27-31(13-8-6-2)15-21-39(37)46/h14-21,24-27,45-46H,5-13,22-23H2,1-4H3

InChI Key

WLTXMUDEAUCYGL-UHFFFAOYSA-N

Smiles

OC1=CC=C(C=C1N=NC2=CC=C(C=C2C)C3(C4=CC=C(N=NC5=CC(=CC=C5O)CCCC)C(=C4)C)CCCCC3)CCCC

InChI

InChI=1/C40H48N4O2/c1-5-7-12-30-14-20-38(45)36(26-30)43-41-34-18-16-32(24-28(34)3)40(22-10-9-11-23-40)33-17-19-35(29(4)25-33)42-44-37-27-31(13-8-6-2)15-21-39(37)46/h14-21,24-27,45-46H,5-13,22-23H2,1-4H3

Property Name	Value
Molecular Formula	C40H48N4O2
Molecular Weight	616.38
AlogP	12.48
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	89.9
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C40H48N4O2

Molecular Weight

616.38

AlogP

12.48

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

89.9

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	68239-78-1
NORMAN SUSDAT
PubChem	109924

Resources

Reference

CAS NUMBER

68239-78-1

NORMAN SUSDAT

PubChem

109924

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

2,2'-[CYCLOHEXYLIDENEBIS[(2-METHYL-4,1-PHENYLENE)AZO]]BIS[4-BUTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References