EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A2CJL4836D
EPA CompTox	DTXSID9058604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A2CJL4836D

EPA CompTox

DTXSID9058604


InChI Key	DCNHQNGFLVPROM-QXMHVHEDSA-N
Smiles	CCCCCCCC/C=CCCCCCCCCN(C)C
InChI	InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11-

InChI Key

DCNHQNGFLVPROM-QXMHVHEDSA-N

Smiles

CCCCCCCC/C=CCCCCCCCCN(C)C

InChI

InChI=1S/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h11-12H,4-10,13-20H2,1-3H3/b12-11-

Property Name	Value
Molecular Formula	C20H41N1
Molecular Weight	295.32
AlogP	6.59
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	3.24
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H41N1

Molecular Weight

295.32

AlogP

6.59

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

3.24

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	14727-68-5
NORMAN SUSDAT
FDA SRS	A2CJL4836D
PubChem	5357010
ChemSpider	4767545.0

Resources

Reference

CAS NUMBER

14727-68-5

NORMAN SUSDAT

FDA SRS

A2CJL4836D

PubChem

5357010

ChemSpider

4767545.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OLEYLDIMETHYLAMINE

Structure

Physicochemical Descriptors

Cross References