EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J6FX28APY8
EPA CompTox	DTXSID7070139

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J6FX28APY8

EPA CompTox

DTXSID7070139


InChI Key	TVDZNGHKRSKPCD-UHFFFAOYSA-N
Smiles	CCCCCCCc1ccc(Nc2ccc(CCCCCCC)cc2)cc1
InChI	InChI=1S/C26H39N/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22,27H,3-14H2,1-2H3

InChI Key

TVDZNGHKRSKPCD-UHFFFAOYSA-N

Smiles

CCCCCCCc1ccc(Nc2ccc(CCCCCCC)cc2)cc1

InChI

InChI=1S/C26H39N/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27-26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22,27H,3-14H2,1-2H3

Property Name	Value
Molecular Formula	C26H39N1
Molecular Weight	365.31
AlogP	8.46
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	12.03
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C26H39N1

Molecular Weight

365.31

AlogP

8.46

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

12.03

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	64924-65-8
NORMAN SUSDAT
FDA SRS	J6FX28APY8
PubChem	103048
ChemSpider	93099.0

Resources

Reference

CAS NUMBER

64924-65-8

NORMAN SUSDAT

FDA SRS

J6FX28APY8

PubChem

103048

ChemSpider

93099.0

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

4,4'-DIHEPTYLDIPHENYLAMINE

Structure

Physicochemical Descriptors

Cross References