EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KXS3NF4HGF
EPA CompTox	DTXSID60166691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KXS3NF4HGF

EPA CompTox

DTXSID60166691


InChI Key	RCIGOSUMVYRJEC-UHFFFAOYSA-N
Smiles	CCCCCCCCN(CCCC)CCCCCCCC
InChI	InChI=1S/C20H43N/c1-4-7-10-12-14-16-19-21(18-9-6-3)20-17-15-13-11-8-5-2/h4-20H2,1-3H3

InChI Key

RCIGOSUMVYRJEC-UHFFFAOYSA-N

Smiles

CCCCCCCCN(CCCC)CCCCCCCC

InChI

InChI=1S/C20H43N/c1-4-7-10-12-14-16-19-21(18-9-6-3)20-17-15-13-11-8-5-2/h4-20H2,1-3H3

Property Name	Value
Molecular Formula	C20H43N1
Molecular Weight	297.34
AlogP	6.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	3.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H43N1

Molecular Weight

297.34

AlogP

6.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

3.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	15959-40-7
NORMAN SUSDAT
FDA SRS	KXS3NF4HGF
PubChem	85209
ChemSpider	76844.0

Resources

Reference

CAS NUMBER

15959-40-7

NORMAN SUSDAT

FDA SRS

KXS3NF4HGF

PubChem

85209

ChemSpider

76844.0

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-BUTYLDIOCTYLAMINE

Structure

Physicochemical Descriptors

Cross References