EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9064I64AF0
EPA CompTox	DTXSID201299395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9064I64AF0

EPA CompTox

DTXSID201299395


InChI Key	ANBZTKMYPDMODS-YPKPFQOOSA-N
Smiles	O=C(N(CC)CC)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C22H43NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(5-2)6-3/h13-14H,4-12,15-21H2,1-3H3

InChI Key

ANBZTKMYPDMODS-YPKPFQOOSA-N

Smiles

O=C(N(CC)CC)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C22H43NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(5-2)6-3/h13-14H,4-12,15-21H2,1-3H3

Property Name	Value
Molecular Formula	C22H43NO
Molecular Weight	337.33
AlogP	6.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	20.31
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H43NO

Molecular Weight

337.33

AlogP

6.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

20.31

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	13653-23-1
NORMAN SUSDAT
FDA SRS	9064I64AF0
PubChem	6197971

Resources

Reference

CAS NUMBER

13653-23-1

NORMAN SUSDAT

FDA SRS

9064I64AF0

PubChem

6197971

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

(Z)-N,N-DIETHYL-9-OCTADECENAMIDE

Structure

Physicochemical Descriptors

Cross References