EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8065872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8065872


InChI Key	BIWCZXIHIQDFSM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCNCCCN
InChI	InChI=1S/C25H54N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h27H,2-26H2,1H3

InChI Key

BIWCZXIHIQDFSM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCNCCCN

InChI

InChI=1S/C25H54N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26/h27H,2-26H2,1H3

Property Name	Value
Molecular Formula	C25H54N2
Molecular Weight	382.43
AlogP	7.75
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	38.05
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H54N2

Molecular Weight

382.43

AlogP

7.75

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

38.05

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	15268-40-3
NORMAN SUSDAT
PubChem	84859
ChemSpider	76551.0

Resources

Reference

CAS NUMBER

15268-40-3

NORMAN SUSDAT

PubChem

84859

ChemSpider

76551.0

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-DOCOSYL-

Structure

Physicochemical Descriptors

Cross References