EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X4O854526J
EPA CompTox	DTXSID90209025

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X4O854526J

EPA CompTox

DTXSID90209025


InChI Key	MNAZHGAWPCLLGX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C
InChI	InChI=1S/C27H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h4-26H2,1-3H3,(H,28,30)

InChI Key

MNAZHGAWPCLLGX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C

InChI

InChI=1S/C27H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(2)3/h4-26H2,1-3H3,(H,28,30)

Property Name	Value
Molecular Formula	C27H56N2O1
Molecular Weight	424.44
AlogP	8.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	35.83
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H56N2O1

Molecular Weight

424.44

AlogP

8.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

35.83

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	60270-33-9
NORMAN SUSDAT
FDA SRS	X4O854526J
PubChem	108912
ChemSpider	97943.0

Resources

Reference

CAS NUMBER

60270-33-9

NORMAN SUSDAT

FDA SRS

X4O854526J

PubChem

108912

ChemSpider

97943.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BEHENAMIDOPROPYL DIMETHYLAMINE

Structure

Physicochemical Descriptors

Cross References