EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072101

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072101


InChI Key	AJXLSPSYZHGABA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)CCC#N
InChI	InChI=1S/C28H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)32-24-27-33(25-18-21-30)26-23-31-22-17-20-29/h31H,2-19,22-27H2,1H3,(H,32,34)

InChI Key

AJXLSPSYZHGABA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCC#N)CCC#N

InChI

InChI=1S/C28H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28(34)32-24-27-33(25-18-21-30)26-23-31-22-17-20-29/h31H,2-19,22-27H2,1H3,(H,32,34)

Property Name	Value
Molecular Formula	C28H53N5O1
Molecular Weight	475.43
AlogP	6.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	95.44
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H53N5O1

Molecular Weight

475.43

AlogP

6.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

95.44

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	70682-67-6
NORMAN SUSDAT
PubChem	116796
ChemSpider	100144.0

Resources

Reference

CAS NUMBER

70682-67-6

NORMAN SUSDAT

PubChem

116796

ChemSpider

100144.0

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...

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Last update: Monday, 3 November 2025

OCTADECANAMIDE, N-[2-[(2-CYANOETHYL)[2-[(2-CYANOETHYL)AMINO]ETHYL]AMINO]ETHYL]-

Structure

Physicochemical Descriptors

Cross References