EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30189251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30189251


InChI Key	FKPOBQQZKKGZLL-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCNCCCCCCCC(C)C
InChI	InChI=1S/C23H49N/c1-22(2)18-14-10-7-5-6-8-12-16-20-24-21-17-13-9-11-15-19-23(3)4/h22-24H,5-21H2,1-4H3

InChI Key

FKPOBQQZKKGZLL-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCNCCCCCCCC(C)C

InChI

InChI=1S/C23H49N/c1-22(2)18-14-10-7-5-6-8-12-16-20-24-21-17-13-9-11-15-19-23(3)4/h22-24H,5-21H2,1-4H3

Property Name	Value
Molecular Formula	C23H49N1
Molecular Weight	339.39
AlogP	7.74
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	19.0
Polar Surface Area	12.03
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C23H49N1

Molecular Weight

339.39

AlogP

7.74

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

19.0

Polar Surface Area

12.03

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	35723-86-5
NORMAN SUSDAT
PubChem	56842912
ChemSpider	34997130.0

Resources

Reference

CAS NUMBER

35723-86-5

NORMAN SUSDAT

PubChem

56842912

ChemSpider

34997130.0

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

N-ISODECYLISOTRIDECYLAMINE

Structure

Physicochemical Descriptors

Cross References