EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	7134CH29H0
EPA CompTox	DTXSID70873102

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

7134CH29H0

EPA CompTox

DTXSID70873102


InChI Key	FOUNRKRNEDRUPL-UHFFFAOYSA-N
Smiles	C=1C=CC(=C(C1)NC=2C=CC=CC2CCCCCCCC)CCCCCCCC
InChI	InChI=1/C28H43N/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2/h15-18,21-24,29H,3-14,19-20H2,1-2H3

InChI Key

FOUNRKRNEDRUPL-UHFFFAOYSA-N

Smiles

C=1C=CC(=C(C1)NC=2C=CC=CC2CCCCCCCC)CCCCCCCC

InChI

InChI=1/C28H43N/c1-3-5-7-9-11-13-19-25-21-15-17-23-27(25)29-28-24-18-16-22-26(28)20-14-12-10-8-6-4-2/h15-18,21-24,29H,3-14,19-20H2,1-2H3

Property Name	Value
Molecular Formula	C28H43N
Molecular Weight	393.34
AlogP	9.24
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	12.03
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C28H43N

Molecular Weight

393.34

AlogP

9.24

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

12.03

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	26603-23-6
NORMAN SUSDAT
FDA SRS	7134CH29H0
PubChem	13685878

Resources

Reference

CAS NUMBER

26603-23-6

NORMAN SUSDAT

FDA SRS

7134CH29H0

PubChem

13685878

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

BIS(OCTYLPHENYL)AMINE

Structure

Physicochemical Descriptors

Cross References