EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9069057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9069057


InChI Key	RUBMRRHXTTXPMB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO
InChI	InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)

InChI Key

RUBMRRHXTTXPMB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO

InChI

InChI=1S/C25H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(30)26-19-17-20-27(21-23-28)22-24-29/h28-29H,2-24H2,1H3,(H,26,30)

Property Name	Value
Molecular Formula	C25H52N2O3
Molecular Weight	428.4
AlogP	5.88
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	24.0
Polar Surface Area	76.29
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H52N2O3

Molecular Weight

428.4

AlogP

5.88

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

24.0

Polar Surface Area

76.29

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	55819-54-0
NORMAN SUSDAT
PubChem	108774
ChemSpider	97813.0

Resources

Reference

CAS NUMBER

55819-54-0

NORMAN SUSDAT

PubChem

108774

ChemSpider

97813.0

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-[3-[BIS(2-HYDROXYETHYL)AMINO]PROPYL]-

Structure

Physicochemical Descriptors

Cross References