EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6071792

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6071792


InChI Key	IIGPZNTWBXMEFO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOCCCNCCCN
InChI	InChI=1S/C24H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-19-22-26-21-18-20-25/h26H,2-25H2,1H3

InChI Key

IIGPZNTWBXMEFO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOCCCNCCCN

InChI

InChI=1S/C24H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-19-22-26-21-18-20-25/h26H,2-25H2,1H3

Property Name	Value
Molecular Formula	C24H52N2O1
Molecular Weight	384.41
AlogP	6.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	47.28
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H52N2O1

Molecular Weight

384.41

AlogP

6.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

47.28

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68867-66-3
NORMAN SUSDAT
PubChem	111671
ChemSpider	95858.0

Resources

Reference

CAS NUMBER

68867-66-3

NORMAN SUSDAT

PubChem

111671

ChemSpider

95858.0

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

1,3-PROPANEDIAMINE, N-[3-(OCTADECYLOXY)PROPYL]-

Structure

Physicochemical Descriptors

Cross References